Molecule SMILES: CC1C=CCCC1O
Rotational constants A, B, C (GHz): 2.83346, 2.00647, 1.37933
Dipole moment mu (Debye): 1.4297
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 960.8758
Zero-point vibrational energy (Hartree): 0.178284
Internal energy at 0 K (Hartree): -349.024405
Internal energy at 298.15 K (Hartree): -349.016305
Enthalpy at 298.15 K (Hartree): -349.015361
Free energy at 298.15 K (Hartree): -349.056356
Heat capacity at 298.15 K (cal/mol K): 31.537
Atomization energy at 0 K (kcal/mol): -1900.8163773141
Atomization energy at 298.15 K (kcal/mol): -1913.5090018571
Atomization enthalpy at 298.15 K (kcal/mol): -1924.771533389
Atomization free energy at 298.15 K (kcal/mol): -1767.3671758291