Molecule SMILES: CC1CC(C#C)C(C)O1
Rotational constants A, B, C (GHz): 2.90667, 1.16833, 0.94275
Dipole moment mu (Debye): 0.9766
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1315.8268
Zero-point vibrational energy (Hartree): 0.180983
Internal energy at 0 K (Hartree): -387.076117
Internal energy at 298.15 K (Hartree): -387.066454
Enthalpy at 298.15 K (Hartree): -387.065509
Free energy at 298.15 K (Hartree): -387.111044
Heat capacity at 298.15 K (cal/mol K): 36.349
Atomization energy at 0 K (kcal/mol): -2029.4180717741
Atomization energy at 298.15 K (kcal/mol): -2042.0190800031
Atomization enthalpy at 298.15 K (kcal/mol): -2053.873352522
Atomization free energy at 298.15 K (kcal/mol): -1888.7092186681