Molecule SMILES: CNC1(COC1)C#N
Rotational constants A, B, C (GHz): 2.65437, 1.94632, 1.39879
Dipole moment mu (Debye): 3.3517
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 924.4096
Zero-point vibrational energy (Hartree): 0.130265
Internal energy at 0 K (Hartree): -379.89125
Internal energy at 298.15 K (Hartree): -379.883029
Enthalpy at 298.15 K (Hartree): -379.882085
Free energy at 298.15 K (Hartree): -379.924311
Heat capacity at 298.15 K (cal/mol K): 28.989
Atomization energy at 0 K (kcal/mol): -1520.394693645
Atomization energy at 298.15 K (kcal/mol): -1529.455923605
Atomization enthalpy at 298.15 K (kcal/mol): -1538.346471117
Atomization free energy at 298.15 K (kcal/mol): -1413.767736856