Molecule SMILES: O=C1CC2CC2(N1)C#C
Rotational constants A, B, C (GHz): 3.43163, 1.26155, 1.05983
Dipole moment mu (Debye): 3.3525
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1125.5432
Zero-point vibrational energy (Hartree): 0.124379
Internal energy at 0 K (Hartree): -400.747125
Internal energy at 298.15 K (Hartree): -400.739282
Enthalpy at 298.15 K (Hartree): -400.738337
Free energy at 298.15 K (Hartree): -400.779429
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -1675.05369933
Atomization energy at 298.15 K (kcal/mol): -1684.35338271
Atomization enthalpy at 298.15 K (kcal/mol): -1693.242675204
Atomization free energy at 298.15 K (kcal/mol): -1565.818187628