Molecule SMILES: CC(C)OC1CC1C#C
Rotational constants A, B, C (GHz): 2.38499, 1.16117, 0.92689
Dipole moment mu (Debye): 1.3503
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1368.8918
Zero-point vibrational energy (Hartree): 0.178898
Internal energy at 0 K (Hartree): -387.040529
Internal energy at 298.15 K (Hartree): -387.030282
Enthalpy at 298.15 K (Hartree): -387.029338
Free energy at 298.15 K (Hartree): -387.07606
Heat capacity at 298.15 K (cal/mol K): 38.139
Atomization energy at 0 K (kcal/mol): -2007.086281482
Atomization energy at 298.15 K (kcal/mol): -2019.320824455
Atomization enthalpy at 298.15 K (kcal/mol): -2031.175724483
Atomization free energy at 298.15 K (kcal/mol): -1866.756443812