Molecule SMILES: O=CC1CC2(OC12)C#C
Rotational constants A, B, C (GHz): 6.14816, 0.89643, 0.8465
Dipole moment mu (Debye): 2.996
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1306.9199
Zero-point vibrational energy (Hartree): 0.109725
Internal energy at 0 K (Hartree): -420.555854
Internal energy at 298.15 K (Hartree): -420.547585
Enthalpy at 298.15 K (Hartree): -420.54664
Free energy at 298.15 K (Hartree): -420.589142
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1567.3003638861
Atomization energy at 298.15 K (kcal/mol): -1575.444175688
Atomization enthalpy at 298.15 K (kcal/mol): -1583.740472177
Atomization free energy at 298.15 K (kcal/mol): -1465.419885173