Molecule SMILES: CC1CC(=O)CC1C#N
Rotational constants A, B, C (GHz): 2.33016, 1.39413, 1.07141
Dipole moment mu (Debye): 4.0912
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1167.8822
Zero-point vibrational energy (Hartree): 0.147452
Internal energy at 0 K (Hartree): -402.004739
Internal energy at 298.15 K (Hartree): -401.996085
Enthalpy at 298.15 K (Hartree): -401.99514
Free energy at 298.15 K (Hartree): -402.038368
Heat capacity at 298.15 K (cal/mol K): 32.172
Atomization energy at 0 K (kcal/mol): -1836.366182942
Atomization energy at 298.15 K (kcal/mol): -1846.934062011
Atomization enthalpy at 298.15 K (kcal/mol): -1857.009346515
Atomization free energy at 298.15 K (kcal/mol): -1714.591158893