Molecule SMILES: CC1(C#N)C2C3OC1C23
Rotational constants A, B, C (GHz): 3.26883, 1.57303, 1.33836
Dipole moment mu (Debye): 3.205
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 962.3378
Zero-point vibrational energy (Hartree): 0.124097
Internal energy at 0 K (Hartree): -400.692583
Internal energy at 298.15 K (Hartree): -400.685197
Enthalpy at 298.15 K (Hartree): -400.684253
Free energy at 298.15 K (Hartree): -400.724205
Heat capacity at 298.15 K (cal/mol K): 28.848
Atomization energy at 0 K (kcal/mol): -1640.8281034521
Atomization energy at 298.15 K (kcal/mol): -1650.4145584451
Atomization enthalpy at 298.15 K (kcal/mol): -1659.304478448
Atomization free energy at 298.15 K (kcal/mol): -1531.164630612