Molecule SMILES: O=CC12CC1OCC=C2
Rotational constants A, B, C (GHz): 2.91367, 1.46629, 1.15947
Dipole moment mu (Debye): 1.8734
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1068.6889
Zero-point vibrational energy (Hartree): 0.135949
Internal energy at 0 K (Hartree): -421.820625
Internal energy at 298.15 K (Hartree): -421.812871
Enthalpy at 298.15 K (Hartree): -421.811927
Free energy at 298.15 K (Hartree): -421.852997
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1733.1039294111
Atomization energy at 298.15 K (kcal/mol): -1743.348013836
Atomization enthalpy at 298.15 K (kcal/mol): -1752.8309298441
Atomization free energy at 298.15 K (kcal/mol): -1617.277690682