Molecule SMILES: O=C1OC2CC=CC12
Rotational constants A, B, C (GHz): 4.30038, 2.02909, 1.62515
Dipole moment mu (Debye): 4.1015
Isotropic polarizability alpha (Bohr^3): 61.93
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 776.8545
Zero-point vibrational energy (Hartree): 0.10922
Internal energy at 0 K (Hartree): -382.579434
Internal energy at 298.15 K (Hartree): -382.573453
Enthalpy at 298.15 K (Hartree): -382.572509
Free energy at 298.15 K (Hartree): -382.609605
Heat capacity at 298.15 K (cal/mol K): 23.084
Atomization energy at 0 K (kcal/mol): -1485.945077054
Atomization energy at 298.15 K (kcal/mol): -1494.635449195
Atomization enthalpy at 298.15 K (kcal/mol): -1502.340004697
Atomization free energy at 298.15 K (kcal/mol): -1391.235771193