Molecule SMILES: CC1CC(O1)=NCCO
Rotational constants A, B, C (GHz): 5.55003, 0.68284, 0.64254
Dipole moment mu (Debye): 4.5485
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1776.6216
Zero-point vibrational energy (Hartree): 0.170012
Internal energy at 0 K (Hartree): -440.285446
Internal energy at 298.15 K (Hartree): -440.275844
Enthalpy at 298.15 K (Hartree): -440.2749
Free energy at 298.15 K (Hartree): -440.32112
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -1875.493879128
Atomization energy at 298.15 K (kcal/mol): -1887.243357644
Atomization enthalpy at 298.15 K (kcal/mol): -1898.505261667
Atomization free energy at 298.15 K (kcal/mol): -1741.3751255401