Molecule SMILES: O=CC1(CCC=C1)C#C
Rotational constants A, B, C (GHz): 2.21429, 1.55644, 1.20402
Dipole moment mu (Debye): 2.2585
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1095.614
Zero-point vibrational energy (Hartree): 0.13418
Internal energy at 0 K (Hartree): -384.672633
Internal energy at 298.15 K (Hartree): -384.663913
Enthalpy at 298.15 K (Hartree): -384.662968
Free energy at 298.15 K (Hartree): -384.706421
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1776.9134702461
Atomization energy at 298.15 K (kcal/mol): -1786.552008486
Atomization enthalpy at 298.15 K (kcal/mol): -1796.034296985
Atomization free energy at 298.15 K (kcal/mol): -1662.2318079331