Molecule SMILES: COCC12CCC1(C)O2
Rotational constants A, B, C (GHz): 2.84609, 1.06097, 0.95173
Dipole moment mu (Debye): 1.5093
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1373.9529
Zero-point vibrational energy (Hartree): 0.180006
Internal energy at 0 K (Hartree): -424.187736
Internal energy at 298.15 K (Hartree): -424.177962
Enthalpy at 298.15 K (Hartree): -424.177018
Free energy at 298.15 K (Hartree): -424.22279
Heat capacity at 298.15 K (cal/mol K): 35.597
Atomization energy at 0 K (kcal/mol): -1962.784146082
Atomization energy at 298.15 K (kcal/mol): -1975.3148733031
Atomization enthalpy at 298.15 K (kcal/mol): -1987.169773331
Atomization free energy at 298.15 K (kcal/mol): -1821.898962947