Molecule SMILES: CCC1(O)C2CC1(C)C2
Rotational constants A, B, C (GHz): 2.49248, 1.31369, 1.2767
Dipole moment mu (Debye): 1.2598
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1196.6435
Zero-point vibrational energy (Hartree): 0.20457
Internal energy at 0 K (Hartree): -388.249759
Internal energy at 298.15 K (Hartree): -388.240114
Enthalpy at 298.15 K (Hartree): -388.23917
Free energy at 298.15 K (Hartree): -388.283795
Heat capacity at 298.15 K (cal/mol K): 37.553
Atomization energy at 0 K (kcal/mol): -2138.037369638
Atomization energy at 298.15 K (kcal/mol): -2152.426778517
Atomization enthalpy at 298.15 K (kcal/mol): -2165.467670555
Atomization free energy at 298.15 K (kcal/mol): -1983.398444241