Molecule SMILES: CC12CCN1CC2=NO
Rotational constants A, B, C (GHz): 2.81179, 1.30675, 1.11471
Dipole moment mu (Debye): 1.0519
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1165.8318
Zero-point vibrational energy (Hartree): 0.158335
Internal energy at 0 K (Hartree): -419.123415
Internal energy at 298.15 K (Hartree): -419.114661
Enthalpy at 298.15 K (Hartree): -419.113717
Free energy at 298.15 K (Hartree): -419.156912
Heat capacity at 298.15 K (cal/mol K): 33.218
Atomization energy at 0 K (kcal/mol): -1761.8896497681
Atomization energy at 298.15 K (kcal/mol): -1773.2827031721
Atomization enthalpy at 298.15 K (kcal/mol): -1783.9516111901
Atomization free energy at 298.15 K (kcal/mol): -1633.038206726