Molecule SMILES: COC1CC(C)C2OC12
Rotational constants A, B, C (GHz): 3.08417, 1.18031, 0.96492
Dipole moment mu (Debye): 2.6744
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1299.2009
Zero-point vibrational energy (Hartree): 0.182122
Internal energy at 0 K (Hartree): -424.212148
Internal energy at 298.15 K (Hartree): -424.203154
Enthalpy at 298.15 K (Hartree): -424.20221
Free energy at 298.15 K (Hartree): -424.245965
Heat capacity at 298.15 K (cal/mol K): 33.793
Atomization energy at 0 K (kcal/mol): -1978.1028957901
Atomization energy at 298.15 K (kcal/mol): -1991.123080031
Atomization enthalpy at 298.15 K (kcal/mol): -2002.977980059
Atomization free energy at 298.15 K (kcal/mol): -1836.441484022