Molecule SMILES: CC1CC(=NO)C1(C)O
Rotational constants A, B, C (GHz): 2.45489, 1.21696, 0.99458
Dipole moment mu (Debye): 0.8486
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1281.0028
Zero-point vibrational energy (Hartree): 0.167396
Internal energy at 0 K (Hartree): -440.238497
Internal energy at 298.15 K (Hartree): -440.228242
Enthalpy at 298.15 K (Hartree): -440.227298
Free energy at 298.15 K (Hartree): -440.273416
Heat capacity at 298.15 K (cal/mol K): 37.985
Atomization energy at 0 K (kcal/mol): -1846.032959087
Atomization energy at 298.15 K (kcal/mol): -1857.3726742261
Atomization enthalpy at 298.15 K (kcal/mol): -1868.6345782491
Atomization free energy at 298.15 K (kcal/mol): -1711.440436204