Molecule SMILES: CCCC1C=CCC1O
Rotational constants A, B, C (GHz): 3.25122, 0.90262, 0.77426
Dipole moment mu (Debye): 1.3933
Isotropic polarizability alpha (Bohr^3): 87.7
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1575.5237
Zero-point vibrational energy (Hartree): 0.20575
Internal energy at 0 K (Hartree): -388.30708
Internal energy at 298.15 K (Hartree): -388.297371
Enthalpy at 298.15 K (Hartree): -388.296427
Free energy at 298.15 K (Hartree): -388.342007
Heat capacity at 298.15 K (cal/mol K): 36.651
Atomization energy at 0 K (kcal/mol): -2174.006813027
Atomization energy at 298.15 K (kcal/mol): -2188.3560613301
Atomization enthalpy at 298.15 K (kcal/mol): -2201.396953368
Atomization free energy at 298.15 K (kcal/mol): -2019.9269981491