Molecule SMILES: O=C1CCC(C1)C#N
Rotational constants A, B, C (GHz): 3.67443, 1.53533, 1.38637
Dipole moment mu (Debye): 3.9931
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 918.3859
Zero-point vibrational energy (Hartree): 0.119722
Internal energy at 0 K (Hartree): -362.713622
Internal energy at 298.15 K (Hartree): -362.706432
Enthalpy at 298.15 K (Hartree): -362.705488
Free energy at 298.15 K (Hartree): -362.745571
Heat capacity at 298.15 K (cal/mol K): 26.452
Atomization energy at 0 K (kcal/mol): -1557.878316251
Atomization energy at 298.15 K (kcal/mol): -1566.6985827551
Atomization enthalpy at 298.15 K (kcal/mol): -1574.996134262
Atomization free energy at 298.15 K (kcal/mol): -1457.547157259