Molecule SMILES: CC1(C)CCC1(O)C=O
Rotational constants A, B, C (GHz): 2.08662, 1.53304, 1.38275
Dipole moment mu (Debye): 2.963
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1103.733
Zero-point vibrational energy (Hartree): 0.179164
Internal energy at 0 K (Hartree): -424.231814
Internal energy at 298.15 K (Hartree): -424.22183
Enthalpy at 298.15 K (Hartree): -424.220886
Free energy at 298.15 K (Hartree): -424.265958
Heat capacity at 298.15 K (cal/mol K): 37.828
Atomization energy at 0 K (kcal/mol): -1990.4434877841
Atomization energy at 298.15 K (kcal/mol): -2002.8424381151
Atomization enthalpy at 298.15 K (kcal/mol): -2014.6973381431
Atomization free energy at 298.15 K (kcal/mol): -1848.9872714591