Molecule SMILES: ON=C1CCNC1C#N
Rotational constants A, B, C (GHz): 2.05493, 1.71396, 1.0954
Dipole moment mu (Debye): 4.7109
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1101.0893
Zero-point vibrational energy (Hartree): 0.125359
Internal energy at 0 K (Hartree): -434.031596
Internal energy at 298.15 K (Hartree): -434.023263
Enthalpy at 298.15 K (Hartree): -434.022319
Free energy at 298.15 K (Hartree): -434.064916
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1556.010849467
Atomization energy at 298.15 K (kcal/mol): -1565.001798419
Atomization enthalpy at 298.15 K (kcal/mol): -1573.891718422
Atomization free energy at 298.15 K (kcal/mol): -1446.796673071