Molecule SMILES: ON=C1CNC1CC#N
Rotational constants A, B, C (GHz): 4.12724, 0.8543, 0.73167
Dipole moment mu (Debye): 4.1827
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1459.0712
Zero-point vibrational energy (Hartree): 0.123796
Internal energy at 0 K (Hartree): -434.009159
Internal energy at 298.15 K (Hartree): -434.000293
Enthalpy at 298.15 K (Hartree): -433.999349
Free energy at 298.15 K (Hartree): -434.043566
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1541.931430034
Atomization energy at 298.15 K (kcal/mol): -1550.587916689
Atomization enthalpy at 298.15 K (kcal/mol): -1559.477836692
Atomization free energy at 298.15 K (kcal/mol): -1433.399355921