Molecule SMILES: OC(C#C)C12CC1CO2
Rotational constants A, B, C (GHz): 3.02291, 1.26504, 1.1344
Dipole moment mu (Debye): 1.949
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1130.5668
Zero-point vibrational energy (Hartree): 0.133948
Internal energy at 0 K (Hartree): -421.735487
Internal energy at 298.15 K (Hartree): -421.726885
Enthalpy at 298.15 K (Hartree): -421.725941
Free energy at 298.15 K (Hartree): -421.768896
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1679.679068169
Atomization energy at 298.15 K (kcal/mol): -1689.3910249621
Atomization enthalpy at 298.15 K (kcal/mol): -1698.87394097
Atomization free energy at 298.15 K (kcal/mol): -1564.503556273