Molecule SMILES: CN(C)c1cnon1
Rotational constants A, B, C (GHz): 4.72715, 1.61316, 1.22935
Dipole moment mu (Debye): 4.6825
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 946.4699
Zero-point vibrational energy (Hartree): 0.118823
Internal energy at 0 K (Hartree): -395.929793
Internal energy at 298.15 K (Hartree): -395.922104
Enthalpy at 298.15 K (Hartree): -395.92116
Free energy at 298.15 K (Hartree): -395.962168
Heat capacity at 298.15 K (cal/mol K): 26.974
Atomization energy at 0 K (kcal/mol): -1395.976601688
Atomization energy at 298.15 K (kcal/mol): -1404.482486183
Atomization enthalpy at 298.15 K (kcal/mol): -1412.78003769
Atomization free energy at 298.15 K (kcal/mol): -1295.296547692