Molecule SMILES: O=C1C2CC2CC11CO1
Rotational constants A, B, C (GHz): 2.77009, 1.69026, 1.26994
Dipole moment mu (Debye): 4.1061
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1003.3486
Zero-point vibrational energy (Hartree): 0.136675
Internal energy at 0 K (Hartree): -421.821067
Internal energy at 298.15 K (Hartree): -421.813716
Enthalpy at 298.15 K (Hartree): -421.812772
Free energy at 298.15 K (Hartree): -421.852937
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -1733.3812883891
Atomization energy at 298.15 K (kcal/mol): -1743.878258941
Atomization enthalpy at 298.15 K (kcal/mol): -1753.361174949
Atomization free energy at 298.15 K (kcal/mol): -1617.2400401421