Molecule SMILES: CN1CC2C1C2(O)C#C
Rotational constants A, B, C (GHz): 3.85851, 1.09862, 1.06303
Dipole moment mu (Debye): 2.9584
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1207.4328
Zero-point vibrational energy (Hartree): 0.145591
Internal energy at 0 K (Hartree): -401.852034
Internal energy at 298.15 K (Hartree): -401.84335
Enthalpy at 298.15 K (Hartree): -401.842406
Free energy at 298.15 K (Hartree): -401.884902
Heat capacity at 298.15 K (cal/mol K): 33.72
Atomization energy at 0 K (kcal/mol): -1740.542421097
Atomization energy at 298.15 K (kcal/mol): -1751.091474896
Atomization enthalpy at 298.15 K (kcal/mol): -1761.167386909
Atomization free energy at 298.15 K (kcal/mol): -1618.289862699