Molecule SMILES: CCNc1c[nH]c(n1)O
Rotational constants A, B, C (GHz): 6.02384, 0.78236, 0.70047
Dipole moment mu (Debye): 1.4118
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.1699
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1589.6659
Zero-point vibrational energy (Hartree): 0.148626
Internal energy at 0 K (Hartree): -435.306821
Internal energy at 298.15 K (Hartree): -435.297696
Enthalpy at 298.15 K (Hartree): -435.296752
Free energy at 298.15 K (Hartree): -435.340909
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -1728.374394078
Atomization energy at 298.15 K (kcal/mol): -1738.64546139
Atomization enthalpy at 298.15 K (kcal/mol): -1748.721373403
Atomization free energy at 298.15 K (kcal/mol): -1606.271182822