Molecule SMILES: CC1CN1CC(O)C#N
Rotational constants A, B, C (GHz): 3.44543, 0.85816, 0.74366
Dipole moment mu (Debye): 3.9287
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1526.8382
Zero-point vibrational energy (Hartree): 0.157573
Internal energy at 0 K (Hartree): -419.180009
Internal energy at 298.15 K (Hartree): -419.170189
Enthalpy at 298.15 K (Hartree): -419.169245
Free energy at 298.15 K (Hartree): -419.215341
Heat capacity at 298.15 K (cal/mol K): 35.263
Atomization energy at 0 K (kcal/mol): -1797.402894114
Atomization energy at 298.15 K (kcal/mol): -1808.1270229241
Atomization enthalpy at 298.15 K (kcal/mol): -1818.795930942
Atomization free energy at 298.15 K (kcal/mol): -1669.7029300871