Molecule SMILES: COC1C2C(C)OC12C
Rotational constants A, B, C (GHz): 2.12545, 1.59603, 1.08606
Dipole moment mu (Debye): 2.4232
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1213.8006
Zero-point vibrational energy (Hartree): 0.179915
Internal energy at 0 K (Hartree): -424.178724
Internal energy at 298.15 K (Hartree): -424.169013
Enthalpy at 298.15 K (Hartree): -424.168069
Free energy at 298.15 K (Hartree): -424.212909
Heat capacity at 298.15 K (cal/mol K): 35.968
Atomization energy at 0 K (kcal/mol): -1957.1290349741
Atomization energy at 298.15 K (kcal/mol): -1969.699295262
Atomization enthalpy at 298.15 K (kcal/mol): -1981.55419529
Atomization free energy at 298.15 K (kcal/mol): -1815.6985465181