Molecule SMILES: C1C23COC12CC=CC3
Rotational constants A, B, C (GHz): 2.88355, 1.76469, 1.41999
Dipole moment mu (Debye): 1.7067
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 974.2289
Zero-point vibrational energy (Hartree): 0.161449
Internal energy at 0 K (Hartree): -385.8601
Internal energy at 298.15 K (Hartree): -385.853027
Enthalpy at 298.15 K (Hartree): -385.852083
Free energy at 298.15 K (Hartree): -385.891245
Heat capacity at 298.15 K (cal/mol K): 29.258
Atomization energy at 0 K (kcal/mol): -1894.208080035
Atomization energy at 298.15 K (kcal/mol): -1906.657231086
Atomization enthalpy at 298.15 K (kcal/mol): -1917.326139104
Atomization free energy at 298.15 K (kcal/mol): -1764.496949663