Molecule SMILES: CC1C2C1C(C#C)C2O
Rotational constants A, B, C (GHz): 3.02601, 1.23838, 1.04834
Dipole moment mu (Debye): 1.6239
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1204.1076
Zero-point vibrational energy (Hartree): 0.157706
Internal energy at 0 K (Hartree): -385.822411
Internal energy at 298.15 K (Hartree): -385.813439
Enthalpy at 298.15 K (Hartree): -385.812494
Free energy at 298.15 K (Hartree): -385.855652
Heat capacity at 298.15 K (cal/mol K): 34.643
Atomization energy at 0 K (kcal/mol): -1870.5578933341
Atomization energy at 298.15 K (kcal/mol): -1881.8154047941
Atomization enthalpy at 298.15 K (kcal/mol): -1892.483685303
Atomization free energy at 298.15 K (kcal/mol): -1742.1620218261