Molecule SMILES: C#CC12CC1C1OC1C2
Rotational constants A, B, C (GHz): 4.07995, 1.29697, 1.1553
Dipole moment mu (Debye): 1.2508
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1067.3728
Zero-point vibrational energy (Hartree): 0.136099
Internal energy at 0 K (Hartree): -384.633775
Internal energy at 298.15 K (Hartree): -384.626392
Enthalpy at 298.15 K (Hartree): -384.625448
Free energy at 298.15 K (Hartree): -384.665295
Heat capacity at 298.15 K (cal/mol K): 29.954
Atomization energy at 0 K (kcal/mol): -1752.5297255241
Atomization energy at 298.15 K (kcal/mol): -1763.0072432971
Atomization enthalpy at 298.15 K (kcal/mol): -1772.490159305
Atomization free energy at 298.15 K (kcal/mol): -1636.4248727991