Molecule SMILES: CNC1COCC1C#N
Rotational constants A, B, C (GHz): 1.95656, 1.55911, 0.97404
Dipole moment mu (Debye): 2.9995
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1237.5395
Zero-point vibrational energy (Hartree): 0.160511
Internal energy at 0 K (Hartree): -419.207809
Internal energy at 298.15 K (Hartree): -419.198672
Enthalpy at 298.15 K (Hartree): -419.197728
Free energy at 298.15 K (Hartree): -419.242871
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1814.847644314
Atomization energy at 298.15 K (kcal/mol): -1826.000361771
Atomization enthalpy at 298.15 K (kcal/mol): -1836.669269789
Atomization free energy at 298.15 K (kcal/mol): -1686.978252857