Molecule SMILES: CC1CC2OC12C#C
Rotational constants A, B, C (GHz): 3.3664, 1.80514, 1.44714
Dipole moment mu (Debye): 1.8458
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 909.2379
Zero-point vibrational energy (Hartree): 0.128629
Internal energy at 0 K (Hartree): -346.535666
Internal energy at 298.15 K (Hartree): -346.527996
Enthalpy at 298.15 K (Hartree): -346.527052
Free energy at 298.15 K (Hartree): -346.567314
Heat capacity at 298.15 K (cal/mol K): 29.297
Atomization energy at 0 K (kcal/mol): -1594.813495991
Atomization energy at 298.15 K (kcal/mol): -1604.221738428
Atomization enthalpy at 298.15 K (kcal/mol): -1613.11228594
Atomization free energy at 298.15 K (kcal/mol): -1487.9160828231