Molecule SMILES: COCC1(C)NC1C#N
Rotational constants A, B, C (GHz): 2.40558, 1.08096, 0.84205
Dipole moment mu (Debye): 4.1113
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1409.5947
Zero-point vibrational energy (Hartree): 0.157569
Internal energy at 0 K (Hartree): -419.184177
Internal energy at 298.15 K (Hartree): -419.174232
Enthalpy at 298.15 K (Hartree): -419.173288
Free energy at 298.15 K (Hartree): -419.21951
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -1800.018351626
Atomization energy at 298.15 K (kcal/mol): -1810.664041811
Atomization enthalpy at 298.15 K (kcal/mol): -1821.332949829
Atomization free energy at 298.15 K (kcal/mol): -1672.3190151081