Molecule SMILES: c1cn(c(=O)[nH]1)C2CC2
Rotational constants A, B, C (GHz): 3.45784, 1.41365, 1.09081
Dipole moment mu (Debye): 3.385
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.1889
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1096.4714
Zero-point vibrational energy (Hartree): 0.13779
Internal energy at 0 K (Hartree): -418.045347
Internal energy at 298.15 K (Hartree): -418.03753
Enthalpy at 298.15 K (Hartree): -418.036586
Free energy at 298.15 K (Hartree): -418.078022
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1713.24389707
Atomization energy at 298.15 K (kcal/mol): -1723.4478209191
Atomization enthalpy at 298.15 K (kcal/mol): -1732.930736927
Atomization free energy at 298.15 K (kcal/mol): -1597.247603402