Molecule SMILES: CC12CC1C=C1COC21
Rotational constants A, B, C (GHz): 3.00013, 1.63787, 1.30519
Dipole moment mu (Debye): 1.3325
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1027.5829
Zero-point vibrational energy (Hartree): 0.160243
Internal energy at 0 K (Hartree): -385.841941
Internal energy at 298.15 K (Hartree): -385.834415
Enthalpy at 298.15 K (Hartree): -385.833471
Free energy at 298.15 K (Hartree): -385.873496
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1882.8131441041
Atomization energy at 298.15 K (kcal/mol): -1894.9780335781
Atomization enthalpy at 298.15 K (kcal/mol): -1905.646941596
Atomization free energy at 298.15 K (kcal/mol): -1753.3592924221