Molecule SMILES: CC1C(C=O)C1(C)C#C
Rotational constants A, B, C (GHz): 2.12418, 1.19846, 0.99113
Dipole moment mu (Debye): 3.1475
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1300.3869
Zero-point vibrational energy (Hartree): 0.155506
Internal energy at 0 K (Hartree): -385.858774
Internal energy at 298.15 K (Hartree): -385.848671
Enthalpy at 298.15 K (Hartree): -385.847727
Free energy at 298.15 K (Hartree): -385.893548
Heat capacity at 298.15 K (cal/mol K): 36.942
Atomization energy at 0 K (kcal/mol): -1893.376003101
Atomization energy at 298.15 K (kcal/mol): -1903.9238018821
Atomization enthalpy at 298.15 K (kcal/mol): -1914.5927099
Atomization free energy at 298.15 K (kcal/mol): -1765.9421028901