Molecule SMILES: CC12CC1C1OCC=C21
Rotational constants A, B, C (GHz): 3.58633, 1.40707, 1.20405
Dipole moment mu (Debye): 1.7626
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1087.0273
Zero-point vibrational energy (Hartree): 0.159872
Internal energy at 0 K (Hartree): -385.836238
Internal energy at 298.15 K (Hartree): -385.828562
Enthalpy at 298.15 K (Hartree): -385.827618
Free energy at 298.15 K (Hartree): -385.868069
Heat capacity at 298.15 K (cal/mol K): 30.487
Atomization energy at 0 K (kcal/mol): -1879.234460277
Atomization energy at 298.15 K (kcal/mol): -1891.305223401
Atomization enthalpy at 298.15 K (kcal/mol): -1901.974131419
Atomization free energy at 298.15 K (kcal/mol): -1749.9538010791