Molecule SMILES: CC1CC(O)C(C)C1=O
Rotational constants A, B, C (GHz): 2.0537, 1.64017, 1.1518
Dipole moment mu (Debye): 2.0339
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1165.531
Zero-point vibrational energy (Hartree): 0.181236
Internal energy at 0 K (Hartree): -424.266164
Internal energy at 298.15 K (Hartree): -424.256375
Enthalpy at 298.15 K (Hartree): -424.255431
Free energy at 298.15 K (Hartree): -424.300839
Heat capacity at 298.15 K (cal/mol K): 36.29
Atomization energy at 0 K (kcal/mol): -2011.9984219341
Atomization energy at 298.15 K (kcal/mol): -2024.51973652
Atomization enthalpy at 298.15 K (kcal/mol): -2036.374636548
Atomization free energy at 298.15 K (kcal/mol): -1870.875412888