Molecule SMILES: CC1=CC(=O)CC2CC12
Rotational constants A, B, C (GHz): 2.34964, 1.62637, 1.07333
Dipole moment mu (Debye): 4.1351
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1151.2945
Zero-point vibrational energy (Hartree): 0.160255
Internal energy at 0 K (Hartree): -385.927125
Internal energy at 298.15 K (Hartree): -385.919024
Enthalpy at 298.15 K (Hartree): -385.91808
Free energy at 298.15 K (Hartree): -385.959759
Heat capacity at 298.15 K (cal/mol K): 31.517
Atomization energy at 0 K (kcal/mol): -1936.26687076
Atomization energy at 298.15 K (kcal/mol): -1948.070942559
Atomization enthalpy at 298.15 K (kcal/mol): -1958.739850577
Atomization free energy at 298.15 K (kcal/mol): -1807.4901012891