Molecule SMILES: CCC1CC1(O)CC#C
Rotational constants A, B, C (GHz): 4.76037, 0.77835, 0.75105
Dipole moment mu (Debye): 0.918
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1599.7219
Zero-point vibrational energy (Hartree): 0.179273
Internal energy at 0 K (Hartree): -387.047885
Internal energy at 298.15 K (Hartree): -387.037504
Enthalpy at 298.15 K (Hartree): -387.03656
Free energy at 298.15 K (Hartree): -387.083402
Heat capacity at 298.15 K (cal/mol K): 38.578
Atomization energy at 0 K (kcal/mol): -2011.7022376861
Atomization energy at 298.15 K (kcal/mol): -2023.8526944531
Atomization enthalpy at 298.15 K (kcal/mol): -2035.707594481
Atomization free energy at 298.15 K (kcal/mol): -1871.36361489