Molecule SMILES: CC1NC1(CO)C#N
Rotational constants A, B, C (GHz): 2.49895, 1.82257, 1.2708
Dipole moment mu (Debye): 4.2482
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 988.6027
Zero-point vibrational energy (Hartree): 0.130009
Internal energy at 0 K (Hartree): -379.905132
Internal energy at 298.15 K (Hartree): -379.896561
Enthalpy at 298.15 K (Hartree): -379.895617
Free energy at 298.15 K (Hartree): -379.938517
Heat capacity at 298.15 K (cal/mol K): 30.492
Atomization energy at 0 K (kcal/mol): -1529.105773583
Atomization energy at 298.15 K (kcal/mol): -1537.9473753931
Atomization enthalpy at 298.15 K (kcal/mol): -1546.837922905
Atomization free energy at 298.15 K (kcal/mol): -1422.68212971