Molecule SMILES: ON=C1CCC2CC12O
Rotational constants A, B, C (GHz): 2.57927, 1.50907, 1.07549
Dipole moment mu (Debye): 1.4196
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1125.8765
Zero-point vibrational energy (Hartree): 0.147259
Internal energy at 0 K (Hartree): -439.044538
Internal energy at 298.15 K (Hartree): -439.036017
Enthalpy at 298.15 K (Hartree): -439.035073
Free energy at 298.15 K (Hartree): -439.077445
Heat capacity at 298.15 K (cal/mol K): 32.884
Atomization energy at 0 K (kcal/mol): -1724.66456087
Atomization energy at 298.15 K (kcal/mol): -1735.315271127
Atomization enthalpy at 298.15 K (kcal/mol): -1745.39118314
Atomization free energy at 298.15 K (kcal/mol): -1602.1804516511