Molecule SMILES: CC12C3CC=CC1OC23
Rotational constants A, B, C (GHz): 2.5263, 1.71686, 1.65555
Dipole moment mu (Debye): 1.8665
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 966.066
Zero-point vibrational energy (Hartree): 0.160635
Internal energy at 0 K (Hartree): -385.86312
Internal energy at 298.15 K (Hartree): -385.855681
Enthalpy at 298.15 K (Hartree): -385.854737
Free energy at 298.15 K (Hartree): -385.894602
Heat capacity at 298.15 K (cal/mol K): 30.037
Atomization energy at 0 K (kcal/mol): -1896.103157215
Atomization energy at 298.15 K (kcal/mol): -1908.3226399721
Atomization enthalpy at 298.15 K (kcal/mol): -1918.99154799
Atomization free energy at 298.15 K (kcal/mol): -1766.6034973761