Molecule SMILES: CN1CC1(CC#N)C=O
Rotational constants A, B, C (GHz): 1.86697, 1.68478, 1.05643
Dipole moment mu (Debye): 5.2352
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1156.0436
Zero-point vibrational energy (Hartree): 0.133746
Internal energy at 0 K (Hartree): -417.99736
Internal energy at 298.15 K (Hartree): -417.988059
Enthalpy at 298.15 K (Hartree): -417.987115
Free energy at 298.15 K (Hartree): -418.031826
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1683.1316226871
Atomization energy at 298.15 K (kcal/mol): -1692.4043231801
Atomization enthalpy at 298.15 K (kcal/mol): -1701.887239188
Atomization free energy at 298.15 K (kcal/mol): -1568.2591976381