Molecule SMILES: COC1(C)C(N)C1C#N
Rotational constants A, B, C (GHz): 1.94651, 1.54684, 1.21557
Dipole moment mu (Debye): 4.8194
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1147.1992
Zero-point vibrational energy (Hartree): 0.157466
Internal energy at 0 K (Hartree): -419.191403
Internal energy at 298.15 K (Hartree): -419.181228
Enthalpy at 298.15 K (Hartree): -419.180284
Free energy at 298.15 K (Hartree): -419.226124
Heat capacity at 298.15 K (cal/mol K): 36.543
Atomization energy at 0 K (kcal/mol): -1804.55273166
Atomization energy at 298.15 K (kcal/mol): -1815.054094775
Atomization enthalpy at 298.15 K (kcal/mol): -1825.723002793
Atomization free energy at 298.15 K (kcal/mol): -1676.4693596341