Molecule SMILES: CC1CC(N1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.21749, 1.05143, 0.90371
Dipole moment mu (Debye): 5.0106
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1307.2725
Zero-point vibrational energy (Hartree): 0.13525
Internal energy at 0 K (Hartree): -418.005004
Internal energy at 298.15 K (Hartree): -417.995958
Enthalpy at 298.15 K (Hartree): -417.995014
Free energy at 298.15 K (Hartree): -418.039727
Heat capacity at 298.15 K (cal/mol K): 32.118
Atomization energy at 0 K (kcal/mol): -1687.928301483
Atomization energy at 298.15 K (kcal/mol): -1697.361016771
Atomization enthalpy at 298.15 K (kcal/mol): -1706.8439327791
Atomization free energy at 298.15 K (kcal/mol): -1573.2171462471