Molecule SMILES: COC12CC(O)(C1)CC2
Rotational constants A, B, C (GHz): 3.49052, 1.19608, 1.0998
Dipole moment mu (Debye): 1.44
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1191.3323
Zero-point vibrational energy (Hartree): 0.182556
Internal energy at 0 K (Hartree): -424.20965
Internal energy at 298.15 K (Hartree): -424.200959
Enthalpy at 298.15 K (Hartree): -424.200015
Free energy at 298.15 K (Hartree): -424.242611
Heat capacity at 298.15 K (cal/mol K): 34.326
Atomization energy at 0 K (kcal/mol): -1976.5353783081
Atomization energy at 298.15 K (kcal/mol): -1989.7456977761
Atomization enthalpy at 298.15 K (kcal/mol): -2001.600597804
Atomization free energy at 298.15 K (kcal/mol): -1834.3368188361