Molecule SMILES: CCNc1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.39805, 1.03208, 0.80155
Dipole moment mu (Debye): 0.722
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1398.7931
Zero-point vibrational energy (Hartree): 0.1368
Internal energy at 0 K (Hartree): -451.325393
Internal energy at 298.15 K (Hartree): -451.316124
Enthalpy at 298.15 K (Hartree): -451.31518
Free energy at 298.15 K (Hartree): -451.360046
Heat capacity at 298.15 K (cal/mol K): 32.797
Atomization energy at 0 K (kcal/mol): -1591.424319882
Atomization energy at 298.15 K (kcal/mol): -1600.715845645
Atomization enthalpy at 298.15 K (kcal/mol): -1610.198761653
Atomization free energy at 298.15 K (kcal/mol): -1476.053025178