Molecule SMILES: CC(=NO)C1CC=CC1
Rotational constants A, B, C (GHz): 3.5021, 1.00726, 0.85168
Dipole moment mu (Debye): 0.4855
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1383.3351
Zero-point vibrational energy (Hartree): 0.17021
Internal energy at 0 K (Hartree): -403.125842
Internal energy at 298.15 K (Hartree): -403.116516
Enthalpy at 298.15 K (Hartree): -403.115571
Free energy at 298.15 K (Hartree): -403.160769
Heat capacity at 298.15 K (cal/mol K): 34.412
Atomization energy at 0 K (kcal/mol): -1912.016785455
Atomization energy at 298.15 K (kcal/mol): -1923.940083964
Atomization enthalpy at 298.15 K (kcal/mol): -1935.201360478
Atomization free energy at 298.15 K (kcal/mol): -1777.685306316