Molecule SMILES: CC1=NCCO1
Rotational constants A, B, C (GHz): 7.74998, 3.42753, 2.48701
Dipole moment mu (Debye): 1.2483
Isotropic polarizability alpha (Bohr^3): 50.7
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 530.0606
Zero-point vibrational energy (Hartree): 0.109278
Internal energy at 0 K (Hartree): -286.516879
Internal energy at 298.15 K (Hartree): -286.510983
Enthalpy at 298.15 K (Hartree): -286.510039
Free energy at 298.15 K (Hartree): -286.546498
Heat capacity at 298.15 K (cal/mol K): 20.206
Atomization energy at 0 K (kcal/mol): -1242.11641496
Atomization energy at 298.15 K (kcal/mol): -1249.970317604
Atomization enthalpy at 298.15 K (kcal/mol): -1257.083132119
Atomization free energy at 298.15 K (kcal/mol): -1158.577396808