Molecule SMILES: CC(O)C1(CNC1)C#N
Rotational constants A, B, C (GHz): 1.98495, 1.50597, 1.2243
Dipole moment mu (Debye): 2.5084
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1138.3932
Zero-point vibrational energy (Hartree): 0.159057
Internal energy at 0 K (Hartree): -419.195511
Internal energy at 298.15 K (Hartree): -419.186141
Enthalpy at 298.15 K (Hartree): -419.185197
Free energy at 298.15 K (Hartree): -419.229486
Heat capacity at 298.15 K (cal/mol K): 34.662
Atomization energy at 0 K (kcal/mol): -1807.1305386321
Atomization energy at 298.15 K (kcal/mol): -1818.137046492
Atomization enthalpy at 298.15 K (kcal/mol): -1828.80595451
Atomization free energy at 298.15 K (kcal/mol): -1678.579044892