Molecule SMILES: C#CC12C3CC1COC23
Rotational constants A, B, C (GHz): 3.12711, 1.46009, 1.37158
Dipole moment mu (Debye): 1.213
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1004.6296
Zero-point vibrational energy (Hartree): 0.13691
Internal energy at 0 K (Hartree): -384.627342
Internal energy at 298.15 K (Hartree): -384.62017
Enthalpy at 298.15 K (Hartree): -384.619226
Free energy at 298.15 K (Hartree): -384.658726
Heat capacity at 298.15 K (cal/mol K): 29.032
Atomization energy at 0 K (kcal/mol): -1748.4929601271
Atomization energy at 298.15 K (kcal/mol): -1759.1028822991
Atomization enthalpy at 298.15 K (kcal/mol): -1768.585798307
Atomization free energy at 298.15 K (kcal/mol): -1632.3027661781