Molecule SMILES: CCC1OC2COC12C
Rotational constants A, B, C (GHz): 2.63076, 1.31121, 1.16912
Dipole moment mu (Debye): 1.3117
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1201.3722
Zero-point vibrational energy (Hartree): 0.181133
Internal energy at 0 K (Hartree): -424.198157
Internal energy at 298.15 K (Hartree): -424.189014
Enthalpy at 298.15 K (Hartree): -424.18807
Free energy at 298.15 K (Hartree): -424.231987
Heat capacity at 298.15 K (cal/mol K): 34.343
Atomization energy at 0 K (kcal/mol): -1969.3234173711
Atomization energy at 298.15 K (kcal/mol): -1982.250102771
Atomization enthalpy at 298.15 K (kcal/mol): -1994.105002799
Atomization free energy at 298.15 K (kcal/mol): -1827.67016322