Molecule SMILES: CC(C)C1(OC1C)C=O
Rotational constants A, B, C (GHz): 2.02229, 1.37817, 1.14157
Dipole moment mu (Debye): 2.5511
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1234.036
Zero-point vibrational energy (Hartree): 0.178798
Internal energy at 0 K (Hartree): -424.229847
Internal energy at 298.15 K (Hartree): -424.219465
Enthalpy at 298.15 K (Hartree): -424.218521
Free energy at 298.15 K (Hartree): -424.264821
Heat capacity at 298.15 K (cal/mol K): 37.812
Atomization energy at 0 K (kcal/mol): -1989.2091775811
Atomization energy at 298.15 K (kcal/mol): -2001.3583793301
Atomization enthalpy at 298.15 K (kcal/mol): -2013.2132793581
Atomization free energy at 298.15 K (kcal/mol): -1848.273793726