Molecule SMILES: CC1(O)CC1(N)C#N
Rotational constants A, B, C (GHz): 2.9725, 1.86025, 1.42232
Dipole moment mu (Debye): 6.1713
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 911.8276
Zero-point vibrational energy (Hartree): 0.128213
Internal energy at 0 K (Hartree): -379.908296
Internal energy at 298.15 K (Hartree): -379.899279
Enthalpy at 298.15 K (Hartree): -379.898335
Free energy at 298.15 K (Hartree): -379.941223
Heat capacity at 298.15 K (cal/mol K): 32.89
Atomization energy at 0 K (kcal/mol): -1531.0912120591
Atomization energy at 298.15 K (kcal/mol): -1539.652944855
Atomization enthalpy at 298.15 K (kcal/mol): -1548.543492367
Atomization free energy at 298.15 K (kcal/mol): -1424.380169064