Molecule SMILES: NC1=NCC2(OC12)C=O
Rotational constants A, B, C (GHz): 3.83426, 1.18599, 1.05754
Dipole moment mu (Debye): 3.7483
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1119.2212
Zero-point vibrational energy (Hartree): 0.112658
Internal energy at 0 K (Hartree): -453.944652
Internal energy at 298.15 K (Hartree): -453.9369
Enthalpy at 298.15 K (Hartree): -453.935956
Free energy at 298.15 K (Hartree): -453.976927
Heat capacity at 298.15 K (cal/mol K): 29.278
Atomization energy at 0 K (kcal/mol): -1513.723645466
Atomization energy at 298.15 K (kcal/mol): -1522.190624403
Atomization enthalpy at 298.15 K (kcal/mol): -1530.487548401
Atomization free energy at 298.15 K (kcal/mol): -1410.591286298