Molecule SMILES: COCC1(CNC1)C#N
Rotational constants A, B, C (GHz): 2.12722, 1.30872, 0.95389
Dipole moment mu (Debye): 3.6781
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1297.4103
Zero-point vibrational energy (Hartree): 0.159153
Internal energy at 0 K (Hartree): -419.179911
Internal energy at 298.15 K (Hartree): -419.170465
Enthalpy at 298.15 K (Hartree): -419.169521
Free energy at 298.15 K (Hartree): -419.214725
Heat capacity at 298.15 K (cal/mol K): 33.496
Atomization energy at 0 K (kcal/mol): -1797.341398232
Atomization energy at 298.15 K (kcal/mol): -1808.300215408
Atomization enthalpy at 298.15 K (kcal/mol): -1818.969123426
Atomization free energy at 298.15 K (kcal/mol): -1669.316384543