Molecule SMILES: CCC(=O)C1CC1C#N
Rotational constants A, B, C (GHz): 2.76563, 1.08465, 0.91104
Dipole moment mu (Debye): 5.7439
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1342.4703
Zero-point vibrational energy (Hartree): 0.146044
Internal energy at 0 K (Hartree): -401.976747
Internal energy at 298.15 K (Hartree): -401.967258
Enthalpy at 298.15 K (Hartree): -401.966314
Free energy at 298.15 K (Hartree): -402.012147
Heat capacity at 298.15 K (cal/mol K): 33.572
Atomization energy at 0 K (kcal/mol): -1818.8009510141
Atomization energy at 298.15 K (kcal/mol): -1828.8448600681
Atomization enthalpy at 298.15 K (kcal/mol): -1838.920772081
Atomization free energy at 298.15 K (kcal/mol): -1698.1372454041