Molecule SMILES: CC1(CC1)OC=O
Rotational constants A, B, C (GHz): 5.20377, 1.7859, 1.57195
Dipole moment mu (Debye): 4.0642
Isotropic polarizability alpha (Bohr^3): 58.1
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 809.4866
Zero-point vibrational energy (Hartree): 0.123211
Internal energy at 0 K (Hartree): -345.665479
Internal energy at 298.15 K (Hartree): -345.658133
Enthalpy at 298.15 K (Hartree): -345.657189
Free energy at 298.15 K (Hartree): -345.696809
Heat capacity at 298.15 K (cal/mol K): 26.494
Atomization energy at 0 K (kcal/mol): -1443.444519993
Atomization energy at 298.15 K (kcal/mol): -1452.1662675841
Atomization enthalpy at 298.15 K (kcal/mol): -1460.4644466
Atomization free energy at 298.15 K (kcal/mol): -1345.218653696