Molecule SMILES: CC1(CCC=C1)C=O
Rotational constants A, B, C (GHz): 3.5508, 1.5687, 1.51602
Dipole moment mu (Debye): 2.8194
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 937.6302
Zero-point vibrational energy (Hartree): 0.153222
Internal energy at 0 K (Hartree): -347.831725
Internal energy at 298.15 K (Hartree): -347.823656
Enthalpy at 298.15 K (Hartree): -347.822712
Free energy at 298.15 K (Hartree): -347.864396
Heat capacity at 298.15 K (cal/mol K): 29.816
Atomization energy at 0 K (kcal/mol): -1780.2505631081
Atomization energy at 298.15 K (kcal/mol): -1791.1855349421
Atomization enthalpy at 298.15 K (kcal/mol): -1801.262074464
Atomization free energy at 298.15 K (kcal/mol): -1660.6241298751