Molecule SMILES: COC1(C)C2CCC1O2
Rotational constants A, B, C (GHz): 2.57221, 1.65621, 1.32772
Dipole moment mu (Debye): 1.7165
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1063.5411
Zero-point vibrational energy (Hartree): 0.182553
Internal energy at 0 K (Hartree): -424.200635
Internal energy at 298.15 K (Hartree): -424.192052
Enthalpy at 298.15 K (Hartree): -424.191108
Free energy at 298.15 K (Hartree): -424.233524
Heat capacity at 298.15 K (cal/mol K): 33.493
Atomization energy at 0 K (kcal/mol): -1970.878384673
Atomization energy at 298.15 K (kcal/mol): -1984.1564751131
Atomization enthalpy at 298.15 K (kcal/mol): -1996.011375141
Atomization free energy at 298.15 K (kcal/mol): -1828.6346445531