Molecule SMILES: CC1=COC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.12679, 1.44161, 0.99281
Dipole moment mu (Debye): 5.0347
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1130.6695
Zero-point vibrational energy (Hartree): 0.113512
Internal energy at 0 K (Hartree): -453.999459
Internal energy at 298.15 K (Hartree): -453.991486
Enthalpy at 298.15 K (Hartree): -453.990542
Free energy at 298.15 K (Hartree): -454.032059
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1548.1155312291
Atomization energy at 298.15 K (kcal/mol): -1556.4438306771
Atomization enthalpy at 298.15 K (kcal/mol): -1564.7407546751
Atomization free energy at 298.15 K (kcal/mol): -1445.1871124861