Molecule SMILES: COC12C(C)C1CC2O
Rotational constants A, B, C (GHz): 2.02512, 1.48689, 1.33086
Dipole moment mu (Debye): 1.1178
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1145.7273
Zero-point vibrational energy (Hartree): 0.180734
Internal energy at 0 K (Hartree): -424.182791
Internal energy at 298.15 K (Hartree): -424.173061
Enthalpy at 298.15 K (Hartree): -424.172117
Free energy at 298.15 K (Hartree): -424.217051
Heat capacity at 298.15 K (cal/mol K): 36.259
Atomization energy at 0 K (kcal/mol): -1959.6811140771
Atomization energy at 298.15 K (kcal/mol): -1972.2394516941
Atomization enthalpy at 298.15 K (kcal/mol): -1984.094351722
Atomization free energy at 298.15 K (kcal/mol): -1818.2976887961