Molecule SMILES: CCC12OC3C1C2C3O
Rotational constants A, B, C (GHz): 3.89463, 1.14142, 1.09755
Dipole moment mu (Debye): 0.3652
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1189.3897
Zero-point vibrational energy (Hartree): 0.158254
Internal energy at 0 K (Hartree): -422.956418
Internal energy at 298.15 K (Hartree): -422.948063
Enthalpy at 298.15 K (Hartree): -422.947119
Free energy at 298.15 K (Hartree): -422.98931
Heat capacity at 298.15 K (cal/mol K): 32.305
Atomization energy at 0 K (kcal/mol): -1817.9726391341
Atomization energy at 298.15 K (kcal/mol): -1829.616696138
Atomization enthalpy at 298.15 K (kcal/mol): -1840.285604156
Atomization free energy at 298.15 K (kcal/mol): -1689.101743313