Molecule SMILES: CC1OC1(C)C#C
Rotational constants A, B, C (GHz): 4.86096, 1.91812, 1.67381
Dipole moment mu (Debye): 1.8302
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 795.1727
Zero-point vibrational energy (Hartree): 0.121711
Internal energy at 0 K (Hartree): -308.471397
Internal energy at 298.15 K (Hartree): -308.463453
Enthalpy at 298.15 K (Hartree): -308.462508
Free energy at 298.15 K (Hartree): -308.503
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1458.332171018
Atomization energy at 298.15 K (kcal/mol): -1466.679295736
Atomization enthalpy at 298.15 K (kcal/mol): -1474.976847243
Atomization free energy at 298.15 K (kcal/mol): -1360.53363835