Molecule SMILES: OC1CC2C(CC12)C#C
Rotational constants A, B, C (GHz): 4.50902, 1.00884, 0.92669
Dipole moment mu (Debye): 1.8689
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1283.651
Zero-point vibrational energy (Hartree): 0.158581
Internal energy at 0 K (Hartree): -385.824728
Internal energy at 298.15 K (Hartree): -385.81614
Enthalpy at 298.15 K (Hartree): -385.815195
Free energy at 298.15 K (Hartree): -385.858208
Heat capacity at 298.15 K (cal/mol K): 33.231
Atomization energy at 0 K (kcal/mol): -1872.011831687
Atomization energy at 298.15 K (kcal/mol): -1883.510306603
Atomization enthalpy at 298.15 K (kcal/mol): -1894.178587112
Atomization free energy at 298.15 K (kcal/mol): -1743.7659348301