Molecule SMILES: C1CC11C2C3CC1OC23
Rotational constants A, B, C (GHz): 3.23476, 1.66328, 1.62341
Dipole moment mu (Debye): 1.4293
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0954
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 931.0707
Zero-point vibrational energy (Hartree): 0.162212
Internal energy at 0 K (Hartree): -385.870585
Internal energy at 298.15 K (Hartree): -385.864067
Enthalpy at 298.15 K (Hartree): -385.863123
Free energy at 298.15 K (Hartree): -385.901139
Heat capacity at 298.15 K (cal/mol K): 27.987
Atomization energy at 0 K (kcal/mol): -1900.7875119001
Atomization energy at 298.15 K (kcal/mol): -1913.5849304461
Atomization enthalpy at 298.15 K (kcal/mol): -1924.253838464
Atomization free energy at 298.15 K (kcal/mol): -1770.7055237091