Molecule SMILES: OC1(CCCC=C1)C=O
Rotational constants A, B, C (GHz): 2.92063, 1.22791, 1.15447
Dipole moment mu (Debye): 2.8472
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1157.946
Zero-point vibrational energy (Hartree): 0.159381
Internal energy at 0 K (Hartree): -423.054231
Internal energy at 298.15 K (Hartree): -423.045808
Enthalpy at 298.15 K (Hartree): -423.044864
Free energy at 298.15 K (Hartree): -423.087208
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1879.3511769511
Atomization energy at 298.15 K (kcal/mol): -1890.9525633431
Atomization enthalpy at 298.15 K (kcal/mol): -1901.621471361
Atomization free energy at 298.15 K (kcal/mol): -1750.533619395