Molecule SMILES: CC1C(C=O)N1CC#N
Rotational constants A, B, C (GHz): 2.53586, 1.23965, 1.04653
Dipole moment mu (Debye): 4.9962
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1193.2975
Zero-point vibrational energy (Hartree): 0.134233
Internal energy at 0 K (Hartree): -417.993482
Internal energy at 298.15 K (Hartree): -417.984315
Enthalpy at 298.15 K (Hartree): -417.983371
Free energy at 298.15 K (Hartree): -418.027944
Heat capacity at 298.15 K (cal/mol K): 32.59
Atomization energy at 0 K (kcal/mol): -1680.698142785
Atomization energy at 298.15 K (kcal/mol): -1690.054929484
Atomization enthalpy at 298.15 K (kcal/mol): -1699.537845492
Atomization free energy at 298.15 K (kcal/mol): -1565.8232077