Molecule SMILES: CCC1(O)C=CCC1C
Rotational constants A, B, C (GHz): 2.10846, 1.44022, 1.17489
Dipole moment mu (Debye): 1.323
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1227.7215
Zero-point vibrational energy (Hartree): 0.204664
Internal energy at 0 K (Hartree): -388.309346
Internal energy at 298.15 K (Hartree): -388.299418
Enthalpy at 298.15 K (Hartree): -388.298474
Free energy at 298.15 K (Hartree): -388.34365
Heat capacity at 298.15 K (cal/mol K): 38.182
Atomization energy at 0 K (kcal/mol): -2175.4287484211
Atomization energy at 298.15 K (kcal/mol): -2189.640572253
Atomization enthalpy at 298.15 K (kcal/mol): -2202.681464291
Atomization free energy at 298.15 K (kcal/mol): -2020.957995436