Molecule SMILES: CC#CC1C2CC1O2
Rotational constants A, B, C (GHz): 6.92945, 1.04703, 1.01379
Dipole moment mu (Debye): 2.3331
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1184.5715
Zero-point vibrational energy (Hartree): 0.129506
Internal energy at 0 K (Hartree): -346.50673
Internal energy at 298.15 K (Hartree): -346.499013
Enthalpy at 298.15 K (Hartree): -346.498069
Free energy at 298.15 K (Hartree): -346.540269
Heat capacity at 298.15 K (cal/mol K): 27.733
Atomization energy at 0 K (kcal/mol): -1576.6558955671
Atomization energy at 298.15 K (kcal/mol): -1586.0346450811
Atomization enthalpy at 298.15 K (kcal/mol): -1594.925192593
Atomization free energy at 298.15 K (kcal/mol): -1470.9451019181