Molecule SMILES: CC1(OC2CC12O)C#C
Rotational constants A, B, C (GHz): 2.45809, 1.57073, 1.341
Dipole moment mu (Debye): 2.3366
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1032.9788
Zero-point vibrational energy (Hartree): 0.132193
Internal energy at 0 K (Hartree): -421.739103
Internal energy at 298.15 K (Hartree): -421.730181
Enthalpy at 298.15 K (Hartree): -421.729237
Free energy at 298.15 K (Hartree): -421.772019
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -1681.9481407131
Atomization energy at 298.15 K (kcal/mol): -1691.4592946261
Atomization enthalpy at 298.15 K (kcal/mol): -1700.942210634
Atomization free energy at 298.15 K (kcal/mol): -1566.4632668801