Molecule SMILES: C1NC11CCOCC=C1
Rotational constants A, B, C (GHz): 3.033, 1.35856, 1.05386
Dipole moment mu (Debye): 1.511
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1174.5232
Zero-point vibrational energy (Hartree): 0.173205
Internal energy at 0 K (Hartree): -403.120478
Internal energy at 298.15 K (Hartree): -403.112505
Enthalpy at 298.15 K (Hartree): -403.111561
Free energy at 298.15 K (Hartree): -403.153136
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1908.650827179
Atomization energy at 298.15 K (kcal/mol): -1921.423145365
Atomization enthalpy at 298.15 K (kcal/mol): -1932.685049388
Atomization free energy at 298.15 K (kcal/mol): -1772.895530119