Molecule SMILES: CC1=CC2OC2C11CC1
Rotational constants A, B, C (GHz): 2.41331, 1.8293, 1.23083
Dipole moment mu (Debye): 2.1114
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1057.1063
Zero-point vibrational energy (Hartree): 0.159311
Internal energy at 0 K (Hartree): -385.870308
Internal energy at 298.15 K (Hartree): -385.862391
Enthalpy at 298.15 K (Hartree): -385.861447
Free energy at 298.15 K (Hartree): -385.902421
Heat capacity at 298.15 K (cal/mol K): 31.484
Atomization energy at 0 K (kcal/mol): -1900.6136919071
Atomization energy at 298.15 K (kcal/mol): -1912.5332253621
Atomization enthalpy at 298.15 K (kcal/mol): -1923.20213338
Atomization free energy at 298.15 K (kcal/mol): -1771.509990247