Molecule SMILES: CCCN1CC(=NO)C1
Rotational constants A, B, C (GHz): 6.7628, 0.62377, 0.59193
Dipole moment mu (Debye): 0.8941
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1899.6229
Zero-point vibrational energy (Hartree): 0.180608
Internal energy at 0 K (Hartree): -420.33895
Internal energy at 298.15 K (Hartree): -420.32895
Enthalpy at 298.15 K (Hartree): -420.328006
Free energy at 298.15 K (Hartree): -420.374492
Heat capacity at 298.15 K (cal/mol K): 36.155
Atomization energy at 0 K (kcal/mol): -1896.7971821691
Atomization energy at 298.15 K (kcal/mol): -1909.1854648471
Atomization enthalpy at 298.15 K (kcal/mol): -1921.040364875
Atomization free energy at 298.15 K (kcal/mol): -1755.85803326