Molecule SMILES: O=C1OC2C3CC1CC23
Rotational constants A, B, C (GHz): 3.04517, 1.80034, 1.60693
Dipole moment mu (Debye): 4.5151
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 887.1482
Zero-point vibrational energy (Hartree): 0.139925
Internal energy at 0 K (Hartree): -421.874599
Internal energy at 298.15 K (Hartree): -421.86837
Enthalpy at 298.15 K (Hartree): -421.867426
Free energy at 298.15 K (Hartree): -421.905037
Heat capacity at 298.15 K (cal/mol K): 25.983
Atomization energy at 0 K (kcal/mol): -1766.973100177
Atomization energy at 298.15 K (kcal/mol): -1778.174135827
Atomization enthalpy at 298.15 K (kcal/mol): -1787.657051835
Atomization free energy at 298.15 K (kcal/mol): -1649.933259042