Molecule SMILES: O=C1OC2CC12C#C
Rotational constants A, B, C (GHz): 3.51835, 1.98972, 1.43995
Dipole moment mu (Debye): 3.9786
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 824.3648
Zero-point vibrational energy (Hartree): 0.082467
Internal energy at 0 K (Hartree): -381.29796
Internal energy at 298.15 K (Hartree): -381.291255
Enthalpy at 298.15 K (Hartree): -381.29031
Free energy at 298.15 K (Hartree): -381.328832
Heat capacity at 298.15 K (cal/mol K): 25.203
Atomization energy at 0 K (kcal/mol): -1309.660228702
Atomization energy at 298.15 K (kcal/mol): -1316.119178839
Atomization enthalpy at 298.15 K (kcal/mol): -1322.637114822
Atomization free energy at 298.15 K (kcal/mol): -1228.761768422