Molecule SMILES: O=C1CC2C(CC#C)C12
Rotational constants A, B, C (GHz): 2.99655, 1.13042, 0.96602
Dipole moment mu (Debye): 3.286
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1242.3803
Zero-point vibrational energy (Hartree): 0.134461
Internal energy at 0 K (Hartree): -384.642889
Internal energy at 298.15 K (Hartree): -384.634535
Enthalpy at 298.15 K (Hartree): -384.63359
Free energy at 298.15 K (Hartree): -384.676565
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1758.2488425501
Atomization energy at 298.15 K (kcal/mol): -1768.1170490841
Atomization enthalpy at 298.15 K (kcal/mol): -1777.599337583
Atomization free energy at 298.15 K (kcal/mol): -1643.4968992291