Molecule SMILES: CC1C(=O)N2CC12C#N
Rotational constants A, B, C (GHz): 2.85207, 1.3418, 1.11999
Dipole moment mu (Debye): 3.5653
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1091.6708
Zero-point vibrational energy (Hartree): 0.111871
Internal energy at 0 K (Hartree): -416.800743
Internal energy at 298.15 K (Hartree): -416.79259
Enthalpy at 298.15 K (Hartree): -416.791646
Free energy at 298.15 K (Hartree): -416.833584
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1560.0953055481
Atomization energy at 298.15 K (kcal/mol): -1568.311280885
Atomization enthalpy at 298.15 K (kcal/mol): -1576.608204883
Atomization free energy at 298.15 K (kcal/mol): -1457.574140146