Molecule SMILES: OCC12CC1OC2=N
Rotational constants A, B, C (GHz): 3.19412, 2.05201, 1.432
Dipole moment mu (Debye): 2.5323
Isotropic polarizability alpha (Bohr^3): 62.42
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 858.8784
Zero-point vibrational energy (Hartree): 0.118981
Internal energy at 0 K (Hartree): -399.760927
Internal energy at 298.15 K (Hartree): -399.75369
Enthalpy at 298.15 K (Hartree): -399.752746
Free energy at 298.15 K (Hartree): -399.792679
Heat capacity at 298.15 K (cal/mol K): 27.034
Atomization energy at 0 K (kcal/mol): -1450.886776733
Atomization energy at 298.15 K (kcal/mol): -1459.676922805
Atomization enthalpy at 298.15 K (kcal/mol): -1467.974474312
Atomization free energy at 298.15 K (kcal/mol): -1350.1759747961