Molecule SMILES: CC1=CCC2OC2(C)C1
Rotational constants A, B, C (GHz): 2.66875, 1.4264, 1.05584
Dipole moment mu (Debye): 1.7897
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1219.1703
Zero-point vibrational energy (Hartree): 0.182134
Internal energy at 0 K (Hartree): -387.108321
Internal energy at 298.15 K (Hartree): -387.099501
Enthalpy at 298.15 K (Hartree): -387.098557
Free energy at 298.15 K (Hartree): -387.141362
Heat capacity at 298.15 K (cal/mol K): 34.323
Atomization energy at 0 K (kcal/mol): -2049.62637161
Atomization energy at 298.15 K (kcal/mol): -2062.756369926
Atomization enthalpy at 298.15 K (kcal/mol): -2074.611269954
Atomization free energy at 298.15 K (kcal/mol): -1907.7340365301