Molecule SMILES: CC1C2CC2C1O
Rotational constants A, B, C (GHz): 3.4095, 3.06275, 2.14611
Dipole moment mu (Debye): 1.3866
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 687.4892
Zero-point vibrational energy (Hartree): 0.148544
Internal energy at 0 K (Hartree): -309.687623
Internal energy at 298.15 K (Hartree): -309.680591
Enthalpy at 298.15 K (Hartree): -309.679647
Free energy at 298.15 K (Hartree): -309.718189
Heat capacity at 298.15 K (cal/mol K): 26.885
Atomization energy at 0 K (kcal/mol): -1593.673312138
Atomization energy at 298.15 K (kcal/mol): -1604.369830552
Atomization enthalpy at 298.15 K (kcal/mol): -1613.854001578
Atomization free energy at 298.15 K (kcal/mol): -1481.853090865