Molecule SMILES: CC1CC(=NO)C1CO
Rotational constants A, B, C (GHz): 1.80321, 1.48446, 0.90991
Dipole moment mu (Debye): 2.1136
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1318.7881
Zero-point vibrational energy (Hartree): 0.169483
Internal energy at 0 K (Hartree): -440.231626
Internal energy at 298.15 K (Hartree): -440.221925
Enthalpy at 298.15 K (Hartree): -440.220981
Free energy at 298.15 K (Hartree): -440.266557
Heat capacity at 298.15 K (cal/mol K): 35.935
Atomization energy at 0 K (kcal/mol): -1841.7213447481
Atomization energy at 298.15 K (kcal/mol): -1853.408699873
Atomization enthalpy at 298.15 K (kcal/mol): -1864.670603896
Atomization free energy at 298.15 K (kcal/mol): -1707.136351973