Molecule SMILES: CCC1OC2C1OC2=N
Rotational constants A, B, C (GHz): 3.27701, 1.14457, 1.13452
Dipole moment mu (Debye): 2.9816
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1185.8099
Zero-point vibrational energy (Hartree): 0.147493
Internal energy at 0 K (Hartree): -439.058157
Internal energy at 298.15 K (Hartree): -439.049954
Enthalpy at 298.15 K (Hartree): -439.04901
Free energy at 298.15 K (Hartree): -439.091409
Heat capacity at 298.15 K (cal/mol K): 30.665
Atomization energy at 0 K (kcal/mol): -1733.2106059411
Atomization energy at 298.15 K (kcal/mol): -1744.06086406
Atomization enthalpy at 298.15 K (kcal/mol): -1754.136776073
Atomization free energy at 298.15 K (kcal/mol): -1610.942987327