Molecule SMILES: CC1N2CC2(C#C)C1=O
Rotational constants A, B, C (GHz): 3.17506, 1.33442, 1.04898
Dipole moment mu (Debye): 2.0565
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1140.8648
Zero-point vibrational energy (Hartree): 0.12202
Internal energy at 0 K (Hartree): -400.687356
Internal energy at 298.15 K (Hartree): -400.678808
Enthalpy at 298.15 K (Hartree): -400.677864
Free energy at 298.15 K (Hartree): -400.7204
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1637.5481139091
Atomization energy at 298.15 K (kcal/mol): -1646.4054034441
Atomization enthalpy at 298.15 K (kcal/mol): -1655.295323447
Atomization free energy at 298.15 K (kcal/mol): -1528.776958867