Molecule SMILES: CC1=NCCOCO1
Rotational constants A, B, C (GHz): 3.63068, 1.88797, 1.32743
Dipole moment mu (Debye): 1.0577
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 928.2171
Zero-point vibrational energy (Hartree): 0.143223
Internal energy at 0 K (Hartree): -401.008915
Internal energy at 298.15 K (Hartree): -401.001389
Enthalpy at 298.15 K (Hartree): -401.000445
Free energy at 298.15 K (Hartree): -401.040782
Heat capacity at 298.15 K (cal/mol K): 27.874
Atomization energy at 0 K (kcal/mol): -1606.158858711
Atomization energy at 298.15 K (kcal/mol): -1616.5447601701
Atomization enthalpy at 298.15 K (kcal/mol): -1626.028303687
Atomization free energy at 298.15 K (kcal/mol): -1492.149258537