Molecule SMILES: CC1(C)CC(C)(O)C1=O
Rotational constants A, B, C (GHz): 2.32355, 1.32444, 1.26452
Dipole moment mu (Debye): 1.5097
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1181.3135
Zero-point vibrational energy (Hartree): 0.178663
Internal energy at 0 K (Hartree): -424.245471
Internal energy at 298.15 K (Hartree): -424.235002
Enthalpy at 298.15 K (Hartree): -424.234057
Free energy at 298.15 K (Hartree): -424.280508
Heat capacity at 298.15 K (cal/mol K): 38.742
Atomization energy at 0 K (kcal/mol): -1999.0133781971
Atomization energy at 298.15 K (kcal/mol): -2011.1079866631
Atomization enthalpy at 298.15 K (kcal/mol): -2022.9622591821
Atomization free energy at 298.15 K (kcal/mol): -1858.1175274091