Molecule SMILES: CC(O)C1CCC=CC1
Rotational constants A, B, C (GHz): 3.05622, 1.0556, 0.92689
Dipole moment mu (Debye): 1.2841
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1379.7494
Zero-point vibrational energy (Hartree): 0.206689
Internal energy at 0 K (Hartree): -388.312701
Internal energy at 298.15 K (Hartree): -388.30333
Enthalpy at 298.15 K (Hartree): -388.302386
Free energy at 298.15 K (Hartree): -388.346618
Heat capacity at 298.15 K (cal/mol K): 36.348
Atomization energy at 0 K (kcal/mol): -2177.5340411161
Atomization energy at 298.15 K (kcal/mol): -2192.095387461
Atomization enthalpy at 298.15 K (kcal/mol): -2205.136279499
Atomization free energy at 298.15 K (kcal/mol): -2022.820442148