Molecule SMILES: O=CC1CNC(C1)C#N
Rotational constants A, B, C (GHz): 4.50509, 0.85332, 0.76142
Dipole moment mu (Debye): 2.0282
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1423.2889
Zero-point vibrational energy (Hartree): 0.137137
Internal energy at 0 K (Hartree): -418.025693
Internal energy at 298.15 K (Hartree): -418.017185
Enthalpy at 298.15 K (Hartree): -418.01624
Free energy at 298.15 K (Hartree): -418.060308
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1700.910835184
Atomization energy at 298.15 K (kcal/mol): -1710.6811503141
Atomization enthalpy at 298.15 K (kcal/mol): -1720.163438813
Atomization free energy at 298.15 K (kcal/mol): -1586.131908976