Molecule SMILES: O=CC1C2NC2C11CN1
Rotational constants A, B, C (GHz): 2.17766, 1.76123, 1.16905
Dipole moment mu (Debye): 2.9506
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1060.6303
Zero-point vibrational energy (Hartree): 0.135885
Internal energy at 0 K (Hartree): -417.929582
Internal energy at 298.15 K (Hartree): -417.921636
Enthalpy at 298.15 K (Hartree): -417.920692
Free energy at 298.15 K (Hartree): -417.962752
Heat capacity at 298.15 K (cal/mol K): 29.86
Atomization energy at 0 K (kcal/mol): -1640.600317685
Atomization energy at 298.15 K (kcal/mol): -1650.7232928731
Atomization enthalpy at 298.15 K (kcal/mol): -1660.206208881
Atomization free energy at 298.15 K (kcal/mol): -1524.9146409721