Molecule SMILES: CC1C(C#C)C1(C)C=O
Rotational constants A, B, C (GHz): 2.32877, 1.2099, 1.12204
Dipole moment mu (Debye): 2.5315
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1221.9274
Zero-point vibrational energy (Hartree): 0.155447
Internal energy at 0 K (Hartree): -385.86671
Internal energy at 298.15 K (Hartree): -385.856563
Enthalpy at 298.15 K (Hartree): -385.855619
Free energy at 298.15 K (Hartree): -385.901519
Heat capacity at 298.15 K (cal/mol K): 36.765
Atomization energy at 0 K (kcal/mol): -1898.3559145251
Atomization energy at 298.15 K (kcal/mol): -1908.8761029101
Atomization enthalpy at 298.15 K (kcal/mol): -1919.545010928
Atomization free energy at 298.15 K (kcal/mol): -1770.9439771291