Molecule SMILES: C#CCC1(CC1)C1CO1
Rotational constants A, B, C (GHz): 3.90482, 1.01135, 0.90267
Dipole moment mu (Debye): 1.5425
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1312.1768
Zero-point vibrational energy (Hartree): 0.157115
Internal energy at 0 K (Hartree): -385.818294
Internal energy at 298.15 K (Hartree): -385.809189
Enthalpy at 298.15 K (Hartree): -385.808245
Free energy at 298.15 K (Hartree): -385.852383
Heat capacity at 298.15 K (cal/mol K): 34.232
Atomization energy at 0 K (kcal/mol): -1867.974438781
Atomization energy at 298.15 K (kcal/mol): -1879.1484915441
Atomization enthalpy at 298.15 K (kcal/mol): -1889.817399562
Atomization free energy at 298.15 K (kcal/mol): -1740.110694905