Molecule SMILES: COC1CC2(C1)OC2C
Rotational constants A, B, C (GHz): 3.18302, 1.00137, 0.88383
Dipole moment mu (Debye): 1.7619
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1410.9679
Zero-point vibrational energy (Hartree): 0.17992
Internal energy at 0 K (Hartree): -424.191023
Internal energy at 298.15 K (Hartree): -424.18141
Enthalpy at 298.15 K (Hartree): -424.180466
Free energy at 298.15 K (Hartree): -424.225988
Heat capacity at 298.15 K (cal/mol K): 35.455
Atomization energy at 0 K (kcal/mol): -1964.846768165
Atomization energy at 298.15 K (kcal/mol): -1977.4785243351
Atomization enthalpy at 298.15 K (kcal/mol): -1989.3334243631
Atomization free energy at 298.15 K (kcal/mol): -1823.905736729