Molecule SMILES: CCC1(OC1C)C(C)=O
Rotational constants A, B, C (GHz): 1.90069, 1.45139, 1.065
Dipole moment mu (Debye): 2.0046
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1274.4676
Zero-point vibrational energy (Hartree): 0.178456
Internal energy at 0 K (Hartree): -424.241529
Internal energy at 298.15 K (Hartree): -424.230816
Enthalpy at 298.15 K (Hartree): -424.229872
Free energy at 298.15 K (Hartree): -424.277653
Heat capacity at 298.15 K (cal/mol K): 38.089
Atomization energy at 0 K (kcal/mol): -1996.5397377191
Atomization energy at 298.15 K (kcal/mol): -2008.481233989
Atomization enthalpy at 298.15 K (kcal/mol): -2020.336134017
Atomization free energy at 298.15 K (kcal/mol): -1856.325989214