Molecule SMILES: C#CC12CC3OCC1C23
Rotational constants A, B, C (GHz): 4.25661, 1.2983, 1.17965
Dipole moment mu (Debye): 0.905
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1056.6205
Zero-point vibrational energy (Hartree): 0.136801
Internal energy at 0 K (Hartree): -384.628929
Internal energy at 298.15 K (Hartree): -384.621752
Enthalpy at 298.15 K (Hartree): -384.620808
Free energy at 298.15 K (Hartree): -384.660286
Heat capacity at 298.15 K (cal/mol K): 29.097
Atomization energy at 0 K (kcal/mol): -1749.4888169101
Atomization energy at 298.15 K (kcal/mol): -1760.0956015371
Atomization enthalpy at 298.15 K (kcal/mol): -1769.578517545
Atomization free energy at 298.15 K (kcal/mol): -1633.281680218