Molecule SMILES: COCC1NC1(C)C#C
Rotational constants A, B, C (GHz): 3.87451, 0.77172, 0.71921
Dipole moment mu (Debye): 1.2036
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1643.4871
Zero-point vibrational energy (Hartree): 0.167708
Internal energy at 0 K (Hartree): -403.077225
Internal energy at 298.15 K (Hartree): -403.066763
Enthalpy at 298.15 K (Hartree): -403.065819
Free energy at 298.15 K (Hartree): -403.113125
Heat capacity at 298.15 K (cal/mol K): 37.399
Atomization energy at 0 K (kcal/mol): -1881.509180402
Atomization energy at 298.15 K (kcal/mol): -1892.719628687
Atomization enthalpy at 298.15 K (kcal/mol): -1903.98153271
Atomization free energy at 298.15 K (kcal/mol): -1747.78826752