Molecule SMILES: COCC#CC1NC1C
Rotational constants A, B, C (GHz): 4.12586, 0.60699, 0.55311
Dipole moment mu (Debye): 1.0646
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 2042.4276
Zero-point vibrational energy (Hartree): 0.168748
Internal energy at 0 K (Hartree): -403.078307
Internal energy at 298.15 K (Hartree): -403.06782
Enthalpy at 298.15 K (Hartree): -403.066875
Free energy at 298.15 K (Hartree): -403.115831
Heat capacity at 298.15 K (cal/mol K): 36.15
Atomization energy at 0 K (kcal/mol): -1882.1881451401
Atomization energy at 298.15 K (kcal/mol): -1893.3829057001
Atomization enthalpy at 298.15 K (kcal/mol): -1904.644182214
Atomization free energy at 298.15 K (kcal/mol): -1749.4863068741