Molecule SMILES: CC(C#C)C1CC1(C)O
Rotational constants A, B, C (GHz): 2.3007, 1.16816, 0.94028
Dipole moment mu (Debye): 1.7121
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1355.072
Zero-point vibrational energy (Hartree): 0.178652
Internal energy at 0 K (Hartree): -387.045979
Internal energy at 298.15 K (Hartree): -387.035475
Enthalpy at 298.15 K (Hartree): -387.03453
Free energy at 298.15 K (Hartree): -387.081192
Heat capacity at 298.15 K (cal/mol K): 39.486
Atomization energy at 0 K (kcal/mol): -2010.5062055321
Atomization energy at 298.15 K (kcal/mol): -2022.5794786921
Atomization enthalpy at 298.15 K (kcal/mol): -2034.433751211
Atomization free energy at 298.15 K (kcal/mol): -1869.9768200001