Molecule SMILES: C1C(CN1CC=O)C#N
Rotational constants A, B, C (GHz): 5.4385, 0.69495, 0.66702
Dipole moment mu (Debye): 3.0543
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1619.1986
Zero-point vibrational energy (Hartree): 0.134891
Internal energy at 0 K (Hartree): -417.997259
Internal energy at 298.15 K (Hartree): -417.988355
Enthalpy at 298.15 K (Hartree): -417.987411
Free energy at 298.15 K (Hartree): -418.032238
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -1683.068244278
Atomization energy at 298.15 K (kcal/mol): -1692.5900658441
Atomization enthalpy at 298.15 K (kcal/mol): -1702.072981852
Atomization free energy at 298.15 K (kcal/mol): -1568.5177313461