Molecule SMILES: O=CC1C2CC1(O2)C=O
Rotational constants A, B, C (GHz): 2.16454, 1.56455, 1.08356
Dipole moment mu (Debye): 3.3558
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1096.4779
Zero-point vibrational energy (Hartree): 0.109553
Internal energy at 0 K (Hartree): -457.693982
Internal energy at 298.15 K (Hartree): -457.685768
Enthalpy at 298.15 K (Hartree): -457.684824
Free energy at 298.15 K (Hartree): -457.728084
Heat capacity at 298.15 K (cal/mol K): 29.091
Atomization energy at 0 K (kcal/mol): -1517.3010742751
Atomization energy at 298.15 K (kcal/mol): -1525.4787715631
Atomization enthalpy at 298.15 K (kcal/mol): -1533.775695561
Atomization free energy at 298.15 K (kcal/mol): -1415.6753642161