Molecule SMILES: CC(N)C1(OC1C)C#N
Rotational constants A, B, C (GHz): 1.90668, 1.47129, 1.14733
Dipole moment mu (Debye): 3.8219
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1198.7253
Zero-point vibrational energy (Hartree): 0.157119
Internal energy at 0 K (Hartree): -419.198586
Internal energy at 298.15 K (Hartree): -419.188386
Enthalpy at 298.15 K (Hartree): -419.187441
Free energy at 298.15 K (Hartree): -419.233744
Heat capacity at 298.15 K (cal/mol K): 36.65
Atomization energy at 0 K (kcal/mol): -1809.060128807
Atomization energy at 298.15 K (kcal/mol): -1819.545804197
Atomization enthalpy at 298.15 K (kcal/mol): -1830.214084706
Atomization free energy at 298.15 K (kcal/mol): -1681.250978214