Molecule SMILES: CC1OCC1(N)CC#N
Rotational constants A, B, C (GHz): 3.35372, 1.06987, 0.96977
Dipole moment mu (Debye): 2.7804
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1265.2189
Zero-point vibrational energy (Hartree): 0.158562
Internal energy at 0 K (Hartree): -419.201131
Internal energy at 298.15 K (Hartree): -419.191651
Enthalpy at 298.15 K (Hartree): -419.190707
Free energy at 298.15 K (Hartree): -419.235519
Heat capacity at 298.15 K (cal/mol K): 34.798
Atomization energy at 0 K (kcal/mol): -1810.657139212
Atomization energy at 298.15 K (kcal/mol): -1821.594621082
Atomization enthalpy at 298.15 K (kcal/mol): -1832.2635291
Atomization free energy at 298.15 K (kcal/mol): -1682.364806689