Molecule SMILES: COC12CC1(C)OC2C
Rotational constants A, B, C (GHz): 2.11149, 1.57461, 1.15747
Dipole moment mu (Debye): 1.8071
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1187.5017
Zero-point vibrational energy (Hartree): 0.179461
Internal energy at 0 K (Hartree): -424.184067
Internal energy at 298.15 K (Hartree): -424.174183
Enthalpy at 298.15 K (Hartree): -424.173239
Free energy at 298.15 K (Hartree): -424.218522
Heat capacity at 298.15 K (cal/mol K): 36.502
Atomization energy at 0 K (kcal/mol): -1960.4818155611
Atomization energy at 298.15 K (kcal/mol): -1972.9435167921
Atomization enthalpy at 298.15 K (kcal/mol): -1984.79841682
Atomization free energy at 298.15 K (kcal/mol): -1819.2207545351