Molecule SMILES: CC1NC1C(CO)C#N
Rotational constants A, B, C (GHz): 2.71681, 1.11027, 0.89001
Dipole moment mu (Debye): 4.3914
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1341.8038
Zero-point vibrational energy (Hartree): 0.158641
Internal energy at 0 K (Hartree): -419.18854
Internal energy at 298.15 K (Hartree): -419.178724
Enthalpy at 298.15 K (Hartree): -419.17778
Free energy at 298.15 K (Hartree): -419.223965
Heat capacity at 298.15 K (cal/mol K): 35.085
Atomization energy at 0 K (kcal/mol): -1802.756173393
Atomization energy at 298.15 K (kcal/mol): -1813.482812239
Atomization enthalpy at 298.15 K (kcal/mol): -1824.151720257
Atomization free energy at 298.15 K (kcal/mol): -1675.1145677031