Molecule SMILES: OC1C(C#N)C1C1CC1
Rotational constants A, B, C (GHz): 2.39881, 1.26256, 1.01638
Dipole moment mu (Debye): 3.7815
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1229.8553
Zero-point vibrational energy (Hartree): 0.147098
Internal energy at 0 K (Hartree): -401.929206
Internal energy at 298.15 K (Hartree): -401.920259
Enthalpy at 298.15 K (Hartree): -401.919315
Free energy at 298.15 K (Hartree): -401.963524
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -1788.968545645
Atomization energy at 298.15 K (kcal/mol): -1799.352564577
Atomization enthalpy at 298.15 K (kcal/mol): -1809.42847659
Atomization free energy at 298.15 K (kcal/mol): -1667.6258752971