Molecule SMILES: O=CCN1CC1C#C
Rotational constants A, B, C (GHz): 4.17845, 1.1648, 0.98732
Dipole moment mu (Debye): 2.4798
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1140.6791
Zero-point vibrational energy (Hartree): 0.115802
Internal energy at 0 K (Hartree): -362.596543
Internal energy at 298.15 K (Hartree): -362.588211
Enthalpy at 298.15 K (Hartree): -362.587266
Free energy at 298.15 K (Hartree): -362.630278
Heat capacity at 298.15 K (cal/mol K): 29.307
Atomization energy at 0 K (kcal/mol): -1484.41019004
Atomization energy at 298.15 K (kcal/mol): -1492.513841266
Atomization enthalpy at 298.15 K (kcal/mol): -1500.810765264
Atomization free energy at 298.15 K (kcal/mol): -1385.199762122