Molecule SMILES: CCC12OC3C1C2C3C
Rotational constants A, B, C (GHz): 3.84122, 1.13031, 1.09008
Dipole moment mu (Debye): 1.5593
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1247.3929
Zero-point vibrational energy (Hartree): 0.181722
Internal energy at 0 K (Hartree): -387.034682
Internal energy at 298.15 K (Hartree): -387.026044
Enthalpy at 298.15 K (Hartree): -387.0251
Free energy at 298.15 K (Hartree): -387.067808
Heat capacity at 298.15 K (cal/mol K): 33.578
Atomization energy at 0 K (kcal/mol): -2003.417236359
Atomization energy at 298.15 K (kcal/mol): -2016.661441313
Atomization enthalpy at 298.15 K (kcal/mol): -2028.516341341
Atomization free energy at 298.15 K (kcal/mol): -1861.578239544