Molecule SMILES: CC1(C)CC(CC=O)O1
Rotational constants A, B, C (GHz): 3.95252, 0.79327, 0.78686
Dipole moment mu (Debye): 3.795
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1555.7247
Zero-point vibrational energy (Hartree): 0.179222
Internal energy at 0 K (Hartree): -424.233667
Internal energy at 298.15 K (Hartree): -424.223608
Enthalpy at 298.15 K (Hartree): -424.222663
Free energy at 298.15 K (Hartree): -424.269672
Heat capacity at 298.15 K (cal/mol K): 36.358
Atomization energy at 0 K (kcal/mol): -1991.6062619611
Atomization energy at 298.15 K (kcal/mol): -2003.9581491171
Atomization enthalpy at 298.15 K (kcal/mol): -2015.8124216361
Atomization free energy at 298.15 K (kcal/mol): -1851.3178398851