Molecule SMILES: CC1OC2CC2C1C=O
Rotational constants A, B, C (GHz): 2.56161, 1.44975, 1.12756
Dipole moment mu (Debye): 1.9518
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1122.7941
Zero-point vibrational energy (Hartree): 0.158731
Internal energy at 0 K (Hartree): -423.020062
Internal energy at 298.15 K (Hartree): -423.01161
Enthalpy at 298.15 K (Hartree): -423.010666
Free energy at 298.15 K (Hartree): -423.053573
Heat capacity at 298.15 K (cal/mol K): 31.917
Atomization energy at 0 K (kcal/mol): -1857.9098219301
Atomization energy at 298.15 K (kcal/mol): -1869.4930105611
Atomization enthalpy at 298.15 K (kcal/mol): -1880.161918579
Atomization free energy at 298.15 K (kcal/mol): -1729.42735418