Molecule SMILES: CC1CC(=O)C1(C)C#C
Rotational constants A, B, C (GHz): 1.87756, 1.61202, 1.17294
Dipole moment mu (Debye): 2.8769
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1164.5922
Zero-point vibrational energy (Hartree): 0.155759
Internal energy at 0 K (Hartree): -385.871222
Internal energy at 298.15 K (Hartree): -385.861458
Enthalpy at 298.15 K (Hartree): -385.860514
Free energy at 298.15 K (Hartree): -385.905543
Heat capacity at 298.15 K (cal/mol K): 36.408
Atomization energy at 0 K (kcal/mol): -1901.187235133
Atomization energy at 298.15 K (kcal/mol): -1911.9477594651
Atomization enthalpy at 298.15 K (kcal/mol): -1922.616667483
Atomization free energy at 298.15 K (kcal/mol): -1773.4690733451