Molecule SMILES: C1CC1C12CC1OC2
Rotational constants A, B, C (GHz): 4.45792, 1.52599, 1.37428
Dipole moment mu (Debye): 1.9016
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 954.3107
Zero-point vibrational energy (Hartree): 0.15414
Internal energy at 0 K (Hartree): -347.73966
Internal energy at 298.15 K (Hartree): -347.732447
Enthalpy at 298.15 K (Hartree): -347.731503
Free energy at 298.15 K (Hartree): -347.771604
Heat capacity at 298.15 K (cal/mol K): 27.925
Atomization energy at 0 K (kcal/mol): -1722.4789470231
Atomization energy at 298.15 K (kcal/mol): -1733.951066561
Atomization enthalpy at 298.15 K (kcal/mol): -1744.027606083
Atomization free energy at 298.15 K (kcal/mol): -1602.3963147471