Molecule SMILES: CC#CCC1CC1O
Rotational constants A, B, C (GHz): 6.24808, 0.81626, 0.77063
Dipole moment mu (Debye): 1.4656
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1497.57
Zero-point vibrational energy (Hartree): 0.151649
Internal energy at 0 K (Hartree): -347.76157
Internal energy at 298.15 K (Hartree): -347.752104
Enthalpy at 298.15 K (Hartree): -347.75116
Free energy at 298.15 K (Hartree): -347.797693
Heat capacity at 298.15 K (cal/mol K): 32.855
Atomization energy at 0 K (kcal/mol): -1736.2276692131
Atomization energy at 298.15 K (kcal/mol): -1746.286010974
Atomization enthalpy at 298.15 K (kcal/mol): -1756.362550496
Atomization free energy at 298.15 K (kcal/mol): -1618.767397048