Molecule SMILES: CN(C)c1cnco1
Rotational constants A, B, C (GHz): 4.70144, 1.63867, 1.25617
Dipole moment mu (Debye): 3.0273
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 949.8519
Zero-point vibrational energy (Hartree): 0.131337
Internal energy at 0 K (Hartree): -379.939075
Internal energy at 298.15 K (Hartree): -379.931369
Enthalpy at 298.15 K (Hartree): -379.930424
Free energy at 298.15 K (Hartree): -379.971298
Heat capacity at 298.15 K (cal/mol K): 27.692
Atomization energy at 0 K (kcal/mol): -1550.40531157
Atomization energy at 298.15 K (kcal/mol): -1559.7897086651
Atomization enthalpy at 298.15 K (kcal/mol): -1568.679628668
Atomization free energy at 298.15 K (kcal/mol): -1443.252502239