Molecule SMILES: CCC1CCC1(O)C#C
Rotational constants A, B, C (GHz): 2.42705, 1.13993, 0.99471
Dipole moment mu (Debye): 0.9976
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1337.0066
Zero-point vibrational energy (Hartree): 0.1799
Internal energy at 0 K (Hartree): -387.049422
Internal energy at 298.15 K (Hartree): -387.039334
Enthalpy at 298.15 K (Hartree): -387.03839
Free energy at 298.15 K (Hartree): -387.084219
Heat capacity at 298.15 K (cal/mol K): 37.944
Atomization energy at 0 K (kcal/mol): -2012.6667190191
Atomization energy at 298.15 K (kcal/mol): -2025.0010359231
Atomization enthalpy at 298.15 K (kcal/mol): -2036.855935951
Atomization free energy at 298.15 K (kcal/mol): -1871.8762897431