Molecule SMILES: CC(C)C1(OC1C)C#C
Rotational constants A, B, C (GHz): 1.85143, 1.46288, 1.12572
Dipole moment mu (Debye): 1.7531
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1252.6633
Zero-point vibrational energy (Hartree): 0.178166
Internal energy at 0 K (Hartree): -387.049481
Internal energy at 298.15 K (Hartree): -387.038842
Enthalpy at 298.15 K (Hartree): -387.037898
Free energy at 298.15 K (Hartree): -387.084759
Heat capacity at 298.15 K (cal/mol K): 39.211
Atomization energy at 0 K (kcal/mol): -2012.7037420501
Atomization energy at 298.15 K (kcal/mol): -2024.692301495
Atomization enthalpy at 298.15 K (kcal/mol): -2036.547201523
Atomization free energy at 298.15 K (kcal/mol): -1872.2151446031