Molecule SMILES: CC1CCC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.05859, 1.64125, 1.1164
Dipole moment mu (Debye): 4.8268
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1134.8431
Zero-point vibrational energy (Hartree): 0.147663
Internal energy at 0 K (Hartree): -402.002167
Internal energy at 298.15 K (Hartree): -401.993469
Enthalpy at 298.15 K (Hartree): -401.992525
Free energy at 298.15 K (Hartree): -402.03588
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -1834.7522297941
Atomization energy at 298.15 K (kcal/mol): -1845.2924984671
Atomization enthalpy at 298.15 K (kcal/mol): -1855.36841048
Atomization free energy at 298.15 K (kcal/mol): -1713.0299165011