Molecule SMILES: CC1=NC2CC2(O1)C#N
Rotational constants A, B, C (GHz): 3.55652, 1.30294, 1.08121
Dipole moment mu (Debye): 3.4413
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1102.8653
Zero-point vibrational energy (Hartree): 0.11268
Internal energy at 0 K (Hartree): -416.825162
Internal energy at 298.15 K (Hartree): -416.817427
Enthalpy at 298.15 K (Hartree): -416.816483
Free energy at 298.15 K (Hartree): -416.857477
Heat capacity at 298.15 K (cal/mol K): 28.884
Atomization energy at 0 K (kcal/mol): -1575.418447819
Atomization energy at 298.15 K (kcal/mol): -1583.8967219181
Atomization enthalpy at 298.15 K (kcal/mol): -1592.193645916
Atomization free energy at 298.15 K (kcal/mol): -1472.5672126831