Molecule SMILES: CCOC12CCC1C2C
Rotational constants A, B, C (GHz): 2.92298, 1.03839, 0.90995
Dipole moment mu (Debye): 0.8875
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1438.6183
Zero-point vibrational energy (Hartree): 0.204558
Internal energy at 0 K (Hartree): -388.259966
Internal energy at 298.15 K (Hartree): -388.250149
Enthalpy at 298.15 K (Hartree): -388.249205
Free energy at 298.15 K (Hartree): -388.294959
Heat capacity at 298.15 K (cal/mol K): 36.771
Atomization energy at 0 K (kcal/mol): -2144.4423540011
Atomization energy at 298.15 K (kcal/mol): -2158.7238313321
Atomization enthalpy at 298.15 K (kcal/mol): -2171.76472337
Atomization free energy at 298.15 K (kcal/mol): -1990.403954717