Molecule SMILES: OC1(C#C)C2C3CC1C23
Rotational constants A, B, C (GHz): 3.37157, 1.51801, 1.32749
Dipole moment mu (Debye): 1.1434
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 992.4371
Zero-point vibrational energy (Hartree): 0.135141
Internal energy at 0 K (Hartree): -384.599104
Internal energy at 298.15 K (Hartree): -384.591424
Enthalpy at 298.15 K (Hartree): -384.59048
Free energy at 298.15 K (Hartree): -384.630777
Heat capacity at 298.15 K (cal/mol K): 31.077
Atomization energy at 0 K (kcal/mol): -1730.7733609851
Atomization energy at 298.15 K (kcal/mol): -1741.0645085851
Atomization enthalpy at 298.15 K (kcal/mol): -1750.547424593
Atomization free energy at 298.15 K (kcal/mol): -1614.764517137