Molecule SMILES: CCC12OC1COC2=N
Rotational constants A, B, C (GHz): 2.72048, 1.58391, 1.14039
Dipole moment mu (Debye): 3.0095
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1097.0203
Zero-point vibrational energy (Hartree): 0.147886
Internal energy at 0 K (Hartree): -439.090104
Internal energy at 298.15 K (Hartree): -439.081841
Enthalpy at 298.15 K (Hartree): -439.080897
Free energy at 298.15 K (Hartree): -439.123015
Heat capacity at 298.15 K (cal/mol K): 31.124
Atomization energy at 0 K (kcal/mol): -1753.2576359641
Atomization energy at 298.15 K (kcal/mol): -1764.070243543
Atomization enthalpy at 298.15 K (kcal/mol): -1774.146155556
Atomization free energy at 298.15 K (kcal/mol): -1630.776036781