Molecule SMILES: OC1CCC=CCC1=O
Rotational constants A, B, C (GHz): 2.38801, 1.58799, 1.05464
Dipole moment mu (Debye): 2.9802
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1143.6335
Zero-point vibrational energy (Hartree): 0.160247
Internal energy at 0 K (Hartree): -423.056422
Internal energy at 298.15 K (Hartree): -423.048128
Enthalpy at 298.15 K (Hartree): -423.047184
Free energy at 298.15 K (Hartree): -423.089342
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1880.7260491701
Atomization energy at 298.15 K (kcal/mol): -1892.4083842231
Atomization enthalpy at 298.15 K (kcal/mol): -1903.077292241
Atomization free energy at 298.15 K (kcal/mol): -1751.8727236011