Molecule SMILES: CC1(CCC=CC1)C=O
Rotational constants A, B, C (GHz): 2.76662, 1.27098, 1.15255
Dipole moment mu (Debye): 2.5468
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1177.4174
Zero-point vibrational energy (Hartree): 0.182514
Internal energy at 0 K (Hartree): -387.124017
Internal energy at 298.15 K (Hartree): -387.115107
Enthalpy at 298.15 K (Hartree): -387.114163
Free energy at 298.15 K (Hartree): -387.15746
Heat capacity at 298.15 K (cal/mol K): 34.216
Atomization energy at 0 K (kcal/mol): -2059.475752874
Atomization energy at 298.15 K (kcal/mol): -2072.5492753801
Atomization enthalpy at 298.15 K (kcal/mol): -2084.404175408
Atomization free energy at 298.15 K (kcal/mol): -1917.8356764121