Molecule SMILES: OCC1COC=NC1
Rotational constants A, B, C (GHz): 4.43862, 1.42878, 1.13715
Dipole moment mu (Debye): 2.9346
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1018.8836
Zero-point vibrational energy (Hartree): 0.143872
Internal energy at 0 K (Hartree): -401.004038
Internal energy at 298.15 K (Hartree): -400.99636
Enthalpy at 298.15 K (Hartree): -400.995416
Free energy at 298.15 K (Hartree): -401.036223
Heat capacity at 298.15 K (cal/mol K): 28.049
Atomization energy at 0 K (kcal/mol): -1603.098497318
Atomization energy at 298.15 K (kcal/mol): -1613.389017409
Atomization enthalpy at 298.15 K (kcal/mol): -1622.872560926
Atomization free energy at 298.15 K (kcal/mol): -1489.288445006