Molecule SMILES: OC12CC1C1OCC=C21
Rotational constants A, B, C (GHz): 3.68821, 1.4143, 1.21087
Dipole moment mu (Debye): 2.0921
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1034.7508
Zero-point vibrational energy (Hartree): 0.136133
Internal energy at 0 K (Hartree): -421.755962
Internal energy at 298.15 K (Hartree): -421.748574
Enthalpy at 298.15 K (Hartree): -421.747629
Free energy at 298.15 K (Hartree): -421.787527
Heat capacity at 298.15 K (cal/mol K): 29.318
Atomization energy at 0 K (kcal/mol): -1692.5273149441
Atomization energy at 298.15 K (kcal/mol): -1703.0010676631
Atomization enthalpy at 298.15 K (kcal/mol): -1712.483356162
Atomization free energy at 298.15 K (kcal/mol): -1576.194676452