Molecule SMILES: C1C2OC3=NCCCC123
Rotational constants A, B, C (GHz): 3.09647, 1.72672, 1.25014
Dipole moment mu (Debye): 3.8472
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1007.0008
Zero-point vibrational energy (Hartree): 0.150237
Internal energy at 0 K (Hartree): -401.923102
Internal energy at 298.15 K (Hartree): -401.916151
Enthalpy at 298.15 K (Hartree): -401.915206
Free energy at 298.15 K (Hartree): -401.954182
Heat capacity at 298.15 K (cal/mol K): 28.342
Atomization energy at 0 K (kcal/mol): -1785.138230709
Atomization energy at 298.15 K (kcal/mol): -1796.774757605
Atomization enthalpy at 298.15 K (kcal/mol): -1806.850042109
Atomization free energy at 298.15 K (kcal/mol): -1661.763686219