Molecule SMILES: OC(CC1CCC1)C#N
Rotational constants A, B, C (GHz): 4.28368, 0.78712, 0.69933
Dipole moment mu (Debye): 3.5597
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1599.789
Zero-point vibrational energy (Hartree): 0.170589
Internal energy at 0 K (Hartree): -403.147675
Internal energy at 298.15 K (Hartree): -403.138211
Enthalpy at 298.15 K (Hartree): -403.137266
Free energy at 298.15 K (Hartree): -403.18273
Heat capacity at 298.15 K (cal/mol K): 34.495
Atomization energy at 0 K (kcal/mol): -1925.7171894521
Atomization energy at 298.15 K (kcal/mol): -1937.5538917191
Atomization enthalpy at 298.15 K (kcal/mol): -1948.815168233
Atomization free energy at 298.15 K (kcal/mol): -1791.4660314651