Molecule SMILES: OC1CCC1C(=O)C#N
Rotational constants A, B, C (GHz): 3.07064, 1.17438, 0.99557
Dipole moment mu (Debye): 3.1344
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0974
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1186.5003
Zero-point vibrational energy (Hartree): 0.123748
Internal energy at 0 K (Hartree): -437.890859
Internal energy at 298.15 K (Hartree): -437.882337
Enthalpy at 298.15 K (Hartree): -437.881393
Free energy at 298.15 K (Hartree): -437.924883
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -1628.5722251731
Atomization energy at 298.15 K (kcal/mol): -1637.445202433
Atomization enthalpy at 298.15 K (kcal/mol): -1646.335122436
Atomization free energy at 298.15 K (kcal/mol): -1520.1600052791