Molecule SMILES: O=C1CC2(CCC12)C#C
Rotational constants A, B, C (GHz): 2.82567, 1.37998, 1.10972
Dipole moment mu (Debye): 2.4491
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1114.7292
Zero-point vibrational energy (Hartree): 0.134365
Internal energy at 0 K (Hartree): -384.650898
Internal energy at 298.15 K (Hartree): -384.64268
Enthalpy at 298.15 K (Hartree): -384.641736
Free energy at 298.15 K (Hartree): -384.684004
Heat capacity at 298.15 K (cal/mol K): 31.55
Atomization energy at 0 K (kcal/mol): -1763.274562131
Atomization energy at 298.15 K (kcal/mol): -1773.2281098891
Atomization enthalpy at 298.15 K (kcal/mol): -1782.711025897
Atomization free energy at 298.15 K (kcal/mol): -1648.16493868