Molecule SMILES: C#CC12OC3CC1C23
Rotational constants A, B, C (GHz): 5.60272, 1.73, 1.58365
Dipole moment mu (Debye): 1.9903
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 809.9574
Zero-point vibrational energy (Hartree): 0.106627
Internal energy at 0 K (Hartree): -345.296566
Internal energy at 298.15 K (Hartree): -345.290286
Enthalpy at 298.15 K (Hartree): -345.289342
Free energy at 298.15 K (Hartree): -345.326705
Heat capacity at 298.15 K (cal/mol K): 25.162
Atomization energy at 0 K (kcal/mol): -1445.118714005
Atomization energy at 298.15 K (kcal/mol): -1453.622088464
Atomization enthalpy at 298.15 K (kcal/mol): -1461.326643966
Atomization free energy at 298.15 K (kcal/mol): -1350.645351528