Molecule SMILES: C1NC1C1OCC=C1
Rotational constants A, B, C (GHz): 5.39987, 1.39085, 1.18197
Dipole moment mu (Debye): 1.6289
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1016.5691
Zero-point vibrational energy (Hartree): 0.143484
Internal energy at 0 K (Hartree): -363.830824
Internal energy at 298.15 K (Hartree): -363.823586
Enthalpy at 298.15 K (Hartree): -363.822642
Free energy at 298.15 K (Hartree): -363.862945
Heat capacity at 298.15 K (cal/mol K): 26.818
Atomization energy at 0 K (kcal/mol): -1631.081006155
Atomization energy at 298.15 K (kcal/mol): -1641.648257715
Atomization enthalpy at 298.15 K (kcal/mol): -1651.131801232
Atomization free energy at 298.15 K (kcal/mol): -1517.486816939