Molecule SMILES: COCC1(NC1C)C#N
Rotational constants A, B, C (GHz): 2.03527, 1.24575, 0.88283
Dipole moment mu (Debye): 3.8698
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1381.3594
Zero-point vibrational energy (Hartree): 0.157532
Internal energy at 0 K (Hartree): -419.183081
Internal energy at 298.15 K (Hartree): -419.173003
Enthalpy at 298.15 K (Hartree): -419.172058
Free energy at 298.15 K (Hartree): -419.218635
Heat capacity at 298.15 K (cal/mol K): 35.254
Atomization energy at 0 K (kcal/mol): -1799.3306017621
Atomization energy at 298.15 K (kcal/mol): -1809.8928332501
Atomization enthalpy at 298.15 K (kcal/mol): -1820.561113759
Atomization free energy at 298.15 K (kcal/mol): -1671.769944733