Molecule SMILES: CC12NC1CC2(O)C#N
Rotational constants A, B, C (GHz): 2.46445, 1.55079, 1.33936
Dipole moment mu (Debye): 5.0346
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1026.8791
Zero-point vibrational energy (Hartree): 0.135354
Internal energy at 0 K (Hartree): -417.977897
Internal energy at 298.15 K (Hartree): -417.969454
Enthalpy at 298.15 K (Hartree): -417.96851
Free energy at 298.15 K (Hartree): -418.010554
Heat capacity at 298.15 K (cal/mol K): 32.338
Atomization energy at 0 K (kcal/mol): -1670.91841502
Atomization energy at 298.15 K (kcal/mol): -1680.729518235
Atomization enthalpy at 298.15 K (kcal/mol): -1690.212434243
Atomization free energy at 298.15 K (kcal/mol): -1554.91082619