Molecule SMILES: CCC1C(C)C1(O)C#C
Rotational constants A, B, C (GHz): 1.93193, 1.33541, 0.99959
Dipole moment mu (Debye): 1.1042
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1326.5822
Zero-point vibrational energy (Hartree): 0.178814
Internal energy at 0 K (Hartree): -387.047383
Internal energy at 298.15 K (Hartree): -387.03664
Enthalpy at 298.15 K (Hartree): -387.035696
Free energy at 298.15 K (Hartree): -387.082954
Heat capacity at 298.15 K (cal/mol K): 39.507
Atomization energy at 0 K (kcal/mol): -2011.3872281681
Atomization energy at 298.15 K (kcal/mol): -2023.3105266771
Atomization enthalpy at 298.15 K (kcal/mol): -2035.165426705
Atomization free energy at 298.15 K (kcal/mol): -1871.082490858