Molecule SMILES: CCC1(O)CC=C(C)C1
Rotational constants A, B, C (GHz): 3.50155, 0.98507, 0.937
Dipole moment mu (Debye): 1.1554
Isotropic polarizability alpha (Bohr^3): 87.83
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1416.3097
Zero-point vibrational energy (Hartree): 0.204302
Internal energy at 0 K (Hartree): -388.318466
Internal energy at 298.15 K (Hartree): -388.308458
Enthalpy at 298.15 K (Hartree): -388.307514
Free energy at 298.15 K (Hartree): -388.352996
Heat capacity at 298.15 K (cal/mol K): 38.268
Atomization energy at 0 K (kcal/mol): -2181.1516305011
Atomization energy at 298.15 K (kcal/mol): -2195.313253613
Atomization enthalpy at 298.15 K (kcal/mol): -2208.354145651
Atomization free energy at 298.15 K (kcal/mol): -2026.82269455