Molecule SMILES: CCCC1CC(C1)C=O
Rotational constants A, B, C (GHz): 5.7862, 0.59981, 0.5775
Dipole moment mu (Debye): 3.1498
Isotropic polarizability alpha (Bohr^3): 87.86
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1977.358
Zero-point vibrational energy (Hartree): 0.204218
Internal energy at 0 K (Hartree): -388.299324
Internal energy at 298.15 K (Hartree): -388.289079
Enthalpy at 298.15 K (Hartree): -388.288135
Free energy at 298.15 K (Hartree): -388.33577
Heat capacity at 298.15 K (cal/mol K): 36.771
Atomization energy at 0 K (kcal/mol): -2169.1398532231
Atomization energy at 298.15 K (kcal/mol): -2183.1527567021
Atomization enthalpy at 298.15 K (kcal/mol): -2196.19364874
Atomization free energy at 298.15 K (kcal/mol): -2016.0132245161