Molecule SMILES: CCC1C2C3OC1C23C
Rotational constants A, B, C (GHz): 3.60343, 1.13111, 1.07708
Dipole moment mu (Debye): 1.8274
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1258.6948
Zero-point vibrational energy (Hartree): 0.181926
Internal energy at 0 K (Hartree): -387.033036
Internal energy at 298.15 K (Hartree): -387.024323
Enthalpy at 298.15 K (Hartree): -387.023379
Free energy at 298.15 K (Hartree): -387.066401
Heat capacity at 298.15 K (cal/mol K): 33.475
Atomization energy at 0 K (kcal/mol): -2002.384356545
Atomization energy at 298.15 K (kcal/mol): -2015.5814983241
Atomization enthalpy at 298.15 K (kcal/mol): -2027.436398352
Atomization free energy at 298.15 K (kcal/mol): -1860.695334381