Molecule SMILES: CCC12OC1C1OC21C
Rotational constants A, B, C (GHz): 2.51499, 1.58324, 1.18124
Dipole moment mu (Debye): 3.3198
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1111.8899
Zero-point vibrational energy (Hartree): 0.156082
Internal energy at 0 K (Hartree): -422.944632
Internal energy at 298.15 K (Hartree): -422.935766
Enthalpy at 298.15 K (Hartree): -422.934822
Free energy at 298.15 K (Hartree): -422.978064
Heat capacity at 298.15 K (cal/mol K): 33.613
Atomization energy at 0 K (kcal/mol): -1810.5768180601
Atomization energy at 298.15 K (kcal/mol): -1821.900217965
Atomization enthalpy at 298.15 K (kcal/mol): -1832.569125983
Atomization free energy at 298.15 K (kcal/mol): -1682.044777099