Molecule SMILES: O=C(C#C)C12CC1CO2
Rotational constants A, B, C (GHz): 2.97452, 1.43176, 1.06763
Dipole moment mu (Debye): 2.4021
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1095.7009
Zero-point vibrational energy (Hartree): 0.110447
Internal energy at 0 K (Hartree): -420.554773
Internal energy at 298.15 K (Hartree): -420.546643
Enthalpy at 298.15 K (Hartree): -420.545699
Free energy at 298.15 K (Hartree): -420.588008
Heat capacity at 298.15 K (cal/mol K): 30.009
Atomization energy at 0 K (kcal/mol): -1566.6220266571
Atomization energy at 298.15 K (kcal/mol): -1574.8530622101
Atomization enthalpy at 298.15 K (kcal/mol): -1583.149986208
Atomization free energy at 298.15 K (kcal/mol): -1464.708289967