Molecule SMILES: CCC1(OCC=C1)C=O
Rotational constants A, B, C (GHz): 2.24173, 1.50568, 1.24801
Dipole moment mu (Debye): 3.1847
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1122.3354
Zero-point vibrational energy (Hartree): 0.157119
Internal energy at 0 K (Hartree): -423.038135
Internal energy at 298.15 K (Hartree): -423.028956
Enthalpy at 298.15 K (Hartree): -423.028012
Free energy at 298.15 K (Hartree): -423.072443
Heat capacity at 298.15 K (cal/mol K): 33.356
Atomization energy at 0 K (kcal/mol): -1869.2507920871
Atomization energy at 298.15 K (kcal/mol): -1880.377781675
Atomization enthalpy at 298.15 K (kcal/mol): -1891.046689693
Atomization free energy at 298.15 K (kcal/mol): -1741.2684490101