Molecule SMILES: CCC1CC1C#CCO
Rotational constants A, B, C (GHz): 2.65197, 0.73454, 0.61419
Dipole moment mu (Debye): 1.9029
Isotropic polarizability alpha (Bohr^3): 89.98
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1868.8008
Zero-point vibrational energy (Hartree): 0.180705
Internal energy at 0 K (Hartree): -387.049248
Internal energy at 298.15 K (Hartree): -387.0386
Enthalpy at 298.15 K (Hartree): -387.037656
Free energy at 298.15 K (Hartree): -387.08693
Heat capacity at 298.15 K (cal/mol K): 37.487
Atomization energy at 0 K (kcal/mol): -2012.557532453
Atomization energy at 298.15 K (kcal/mol): -2024.5404443171
Atomization enthalpy at 298.15 K (kcal/mol): -2036.395344345
Atomization free energy at 298.15 K (kcal/mol): -1873.5774666421