Molecule SMILES: CC1CC=CCC2OC12
Rotational constants A, B, C (GHz): 2.129, 1.83846, 1.30345
Dipole moment mu (Debye): 1.7019
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1072.1837
Zero-point vibrational energy (Hartree): 0.184106
Internal energy at 0 K (Hartree): -387.080612
Internal energy at 298.15 K (Hartree): -387.072352
Enthalpy at 298.15 K (Hartree): -387.071408
Free energy at 298.15 K (Hartree): -387.113058
Heat capacity at 298.15 K (cal/mol K): 32.707
Atomization energy at 0 K (kcal/mol): -2032.238724729
Atomization energy at 298.15 K (kcal/mol): -2045.7201280851
Atomization enthalpy at 298.15 K (kcal/mol): -2057.575028113
Atomization free energy at 298.15 K (kcal/mol): -1889.9730217941