Molecule SMILES: CNC1COC1C#N
Rotational constants A, B, C (GHz): 2.93144, 1.71152, 1.20693
Dipole moment mu (Debye): 4.2023
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1000.784
Zero-point vibrational energy (Hartree): 0.130666
Internal energy at 0 K (Hartree): -379.893317
Internal energy at 298.15 K (Hartree): -379.885157
Enthalpy at 298.15 K (Hartree): -379.884213
Free energy at 298.15 K (Hartree): -379.926463
Heat capacity at 298.15 K (cal/mol K): 28.578
Atomization energy at 0 K (kcal/mol): -1521.6917547481
Atomization energy at 298.15 K (kcal/mol): -1530.791262757
Atomization enthalpy at 298.15 K (kcal/mol): -1539.681810269
Atomization free energy at 298.15 K (kcal/mol): -1415.118136224