Molecule SMILES: C#CC12OC3C1CC23
Rotational constants A, B, C (GHz): 4.25572, 2.00874, 1.63524
Dipole moment mu (Debye): 1.9701
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 787.0932
Zero-point vibrational energy (Hartree): 0.106238
Internal energy at 0 K (Hartree): -345.27049
Internal energy at 298.15 K (Hartree): -345.264196
Enthalpy at 298.15 K (Hartree): -345.263252
Free energy at 298.15 K (Hartree): -345.300706
Heat capacity at 298.15 K (cal/mol K): 25.12
Atomization energy at 0 K (kcal/mol): -1428.755789321
Atomization energy at 298.15 K (kcal/mol): -1437.2503786541
Atomization enthalpy at 298.15 K (kcal/mol): -1444.954934156
Atomization free energy at 298.15 K (kcal/mol): -1334.330745037