Molecule SMILES: CC1C2CC3OC1CC23
Rotational constants A, B, C (GHz): 2.50784, 1.99521, 1.70734
Dipole moment mu (Debye): 1.5038
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 935.8511
Zero-point vibrational energy (Hartree): 0.186382
Internal energy at 0 K (Hartree): -387.098264
Internal energy at 298.15 K (Hartree): -387.091424
Enthalpy at 298.15 K (Hartree): -387.090479
Free energy at 298.15 K (Hartree): -387.128983
Heat capacity at 298.15 K (cal/mol K): 29.448
Atomization energy at 0 K (kcal/mol): -2043.315513597
Atomization energy at 298.15 K (kcal/mol): -2057.6879797331
Atomization enthalpy at 298.15 K (kcal/mol): -2069.542252252
Atomization free energy at 298.15 K (kcal/mol): -1899.9661026191