Molecule SMILES: O=C1C=C2NC3C2C13
Rotational constants A, B, C (GHz): 4.87687, 2.14705, 1.80746
Dipole moment mu (Debye): 4.344
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0854
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 708.0049
Zero-point vibrational energy (Hartree): 0.096005
Internal energy at 0 K (Hartree): -361.344887
Internal energy at 298.15 K (Hartree): -361.339254
Enthalpy at 298.15 K (Hartree): -361.33831
Free energy at 298.15 K (Hartree): -361.374421
Heat capacity at 298.15 K (cal/mol K): 22.737
Atomization energy at 0 K (kcal/mol): -1326.8364050501
Atomization energy at 298.15 K (kcal/mol): -1334.856597579
Atomization enthalpy at 298.15 K (kcal/mol): -1341.968157076
Atomization free energy at 298.15 K (kcal/mol): -1238.360773595