Molecule SMILES: CCNc1[nH]cc(n1)O
Rotational constants A, B, C (GHz): 5.87559, 0.79452, 0.71095
Dipole moment mu (Debye): 3.7771
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.1705
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1573.9475
Zero-point vibrational energy (Hartree): 0.148613
Internal energy at 0 K (Hartree): -435.304938
Internal energy at 298.15 K (Hartree): -435.295713
Enthalpy at 298.15 K (Hartree): -435.294769
Free energy at 298.15 K (Hartree): -435.339379
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -1727.192794631
Atomization energy at 298.15 K (kcal/mol): -1737.401111043
Atomization enthalpy at 298.15 K (kcal/mol): -1747.477023056
Atomization free energy at 298.15 K (kcal/mol): -1605.311094052