Molecule SMILES: OCC1NC11COC1=N
Rotational constants A, B, C (GHz): 3.76333, 0.98104, 0.8726
Dipole moment mu (Debye): 1.3075
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1319.1426
Zero-point vibrational energy (Hartree): 0.136377
Internal energy at 0 K (Hartree): -455.104645
Internal energy at 298.15 K (Hartree): -455.096143
Enthalpy at 298.15 K (Hartree): -455.095199
Free energy at 298.15 K (Hartree): -455.138372
Heat capacity at 298.15 K (cal/mol K): 31.165
Atomization energy at 0 K (kcal/mol): -1613.7780729891
Atomization energy at 298.15 K (kcal/mol): -1623.551525664
Atomization enthalpy at 298.15 K (kcal/mol): -1633.034441672
Atomization free energy at 298.15 K (kcal/mol): -1498.1858951171