Molecule SMILES: CC(C)C1CC1(O)C#C
Rotational constants A, B, C (GHz): 2.87099, 0.9898, 0.94076
Dipole moment mu (Debye): 1.073
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1397.5815
Zero-point vibrational energy (Hartree): 0.178747
Internal energy at 0 K (Hartree): -387.047099
Internal energy at 298.15 K (Hartree): -387.036614
Enthalpy at 298.15 K (Hartree): -387.03567
Free energy at 298.15 K (Hartree): -387.082187
Heat capacity at 298.15 K (cal/mol K): 39.421
Atomization energy at 0 K (kcal/mol): -2011.2090156121
Atomization energy at 298.15 K (kcal/mol): -2023.2942114431
Atomization enthalpy at 298.15 K (kcal/mol): -2035.149111471
Atomization free energy at 298.15 K (kcal/mol): -1870.601191455