Molecule SMILES: CC(C)(C=O)C1CCO1
Rotational constants A, B, C (GHz): 2.28648, 1.33792, 1.19228
Dipole moment mu (Debye): 2.0912
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1188.6461
Zero-point vibrational energy (Hartree): 0.179678
Internal energy at 0 K (Hartree): -424.222717
Internal energy at 298.15 K (Hartree): -424.212583
Enthalpy at 298.15 K (Hartree): -424.211639
Free energy at 298.15 K (Hartree): -424.258687
Heat capacity at 298.15 K (cal/mol K): 36.176
Atomization energy at 0 K (kcal/mol): -1984.7350384111
Atomization energy at 298.15 K (kcal/mol): -1997.039862392
Atomization enthalpy at 298.15 K (kcal/mol): -2008.89476242
Atomization free energy at 298.15 K (kcal/mol): -1844.42465352