Molecule SMILES: CC1=C(C(=NO)CC1)C
Rotational constants A, B, C (GHz): 2.66032, 1.32668, 0.90485
Dipole moment mu (Debye): 1.4145
Isotropic polarizability alpha (Bohr^3): 89.56
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1299.3064
Zero-point vibrational energy (Hartree): 0.169749
Internal energy at 0 K (Hartree): -403.144019
Internal energy at 298.15 K (Hartree): -403.134287
Enthalpy at 298.15 K (Hartree): -403.133343
Free energy at 298.15 K (Hartree): -403.179522
Heat capacity at 298.15 K (cal/mol K): 35.668
Atomization energy at 0 K (kcal/mol): -1923.4230165481
Atomization energy at 298.15 K (kcal/mol): -1935.0915464031
Atomization enthalpy at 298.15 K (kcal/mol): -1946.353450426
Atomization free energy at 298.15 K (kcal/mol): -1789.4529825931