Molecule SMILES: COCC1C2C=CCN12
Rotational constants A, B, C (GHz): 3.42379, 1.01204, 0.98055
Dipole moment mu (Debye): 2.037
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1324.2856
Zero-point vibrational energy (Hartree): 0.171238
Internal energy at 0 K (Hartree): -403.107135
Internal energy at 298.15 K (Hartree): -403.098548
Enthalpy at 298.15 K (Hartree): -403.097604
Free energy at 298.15 K (Hartree): -403.141105
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1900.2779745921
Atomization energy at 298.15 K (kcal/mol): -1912.665002252
Atomization enthalpy at 298.15 K (kcal/mol): -1923.926906275
Atomization free energy at 298.15 K (kcal/mol): -1765.34596934