Molecule SMILES: CC1C2NC(C#N)C12O
Rotational constants A, B, C (GHz): 2.15395, 1.5038, 1.33122
Dipole moment mu (Debye): 3.8271
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1062.3964
Zero-point vibrational energy (Hartree): 0.135407
Internal energy at 0 K (Hartree): -417.96378
Internal energy at 298.15 K (Hartree): -417.955105
Enthalpy at 298.15 K (Hartree): -417.954161
Free energy at 298.15 K (Hartree): -417.996857
Heat capacity at 298.15 K (cal/mol K): 32.564
Atomization energy at 0 K (kcal/mol): -1662.059870467
Atomization energy at 298.15 K (kcal/mol): -1671.7253915941
Atomization enthalpy at 298.15 K (kcal/mol): -1681.208307602
Atomization free energy at 298.15 K (kcal/mol): -1546.315835417