Molecule SMILES: O=CC1CC1C#C
Rotational constants A, B, C (GHz): 4.42509, 1.94373, 1.4814
Dipole moment mu (Debye): 2.9151
Isotropic polarizability alpha (Bohr^3): 61.56
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 795.4648
Zero-point vibrational energy (Hartree): 0.099849
Internal energy at 0 K (Hartree): -307.280331
Internal energy at 298.15 K (Hartree): -307.273331
Enthalpy at 298.15 K (Hartree): -307.272387
Free energy at 298.15 K (Hartree): -307.311419
Heat capacity at 298.15 K (cal/mol K): 25.252
Atomization energy at 0 K (kcal/mol): -1338.779156338
Atomization energy at 298.15 K (kcal/mol): -1345.941544064
Atomization enthalpy at 298.15 K (kcal/mol): -1353.05373107
Atomization free energy at 298.15 K (kcal/mol): -1254.028418307