Molecule SMILES: CC1C2C(C#N)N2C1=O
Rotational constants A, B, C (GHz): 2.15037, 1.62287, 1.51309
Dipole moment mu (Debye): 4.9035
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 978.5104
Zero-point vibrational energy (Hartree): 0.111998
Internal energy at 0 K (Hartree): -416.794901
Internal energy at 298.15 K (Hartree): -416.786831
Enthalpy at 298.15 K (Hartree): -416.785887
Free energy at 298.15 K (Hartree): -416.827645
Heat capacity at 298.15 K (cal/mol K): 29.437
Atomization energy at 0 K (kcal/mol): -1556.42939797
Atomization energy at 298.15 K (kcal/mol): -1564.6974565541
Atomization enthalpy at 298.15 K (kcal/mol): -1572.994380552
Atomization free energy at 298.15 K (kcal/mol): -1453.8473641951