Molecule SMILES: CN=c1ccnco1
Rotational constants A, B, C (GHz): 5.27957, 1.66068, 1.2733
Dipole moment mu (Debye): 0.8092
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 910.3923
Zero-point vibrational energy (Hartree): 0.10815
Internal energy at 0 K (Hartree): -378.749129
Internal energy at 298.15 K (Hartree): -378.742016
Enthalpy at 298.15 K (Hartree): -378.741072
Free energy at 298.15 K (Hartree): -378.781174
Heat capacity at 298.15 K (cal/mol K): 25.215
Atomization energy at 0 K (kcal/mol): -1431.55510697
Atomization energy at 298.15 K (kcal/mol): -1439.534511414
Atomization enthalpy at 298.15 K (kcal/mol): -1447.239066916
Atomization free energy at 298.15 K (kcal/mol): -1337.661562809