Molecule SMILES: CC1CC2C1N2C(N)=O
Rotational constants A, B, C (GHz): 4.24074, 1.00277, 0.86548
Dipole moment mu (Debye): 3.0142
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1358.3484
Zero-point vibrational energy (Hartree): 0.159195
Internal energy at 0 K (Hartree): -419.204815
Internal energy at 298.15 K (Hartree): -419.195975
Enthalpy at 298.15 K (Hartree): -419.195031
Free energy at 298.15 K (Hartree): -419.238665
Heat capacity at 298.15 K (cal/mol K): 33.465
Atomization energy at 0 K (kcal/mol): -1812.9688823681
Atomization energy at 298.15 K (kcal/mol): -1824.307969998
Atomization enthalpy at 298.15 K (kcal/mol): -1834.976878016
Atomization free energy at 298.15 K (kcal/mol): -1684.3389500031