Molecule SMILES: OC12CC(C1)(C=C2)C#C
Rotational constants A, B, C (GHz): 4.06508, 1.23004, 1.10674
Dipole moment mu (Debye): 1.3963
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1105.9092
Zero-point vibrational energy (Hartree): 0.134753
Internal energy at 0 K (Hartree): -384.620045
Internal energy at 298.15 K (Hartree): -384.612176
Enthalpy at 298.15 K (Hartree): -384.611231
Free energy at 298.15 K (Hartree): -384.651814
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -1743.9140269541
Atomization energy at 298.15 K (kcal/mol): -1754.086575353
Atomization enthalpy at 298.15 K (kcal/mol): -1763.568863852
Atomization free energy at 298.15 K (kcal/mol): -1627.96542397