Molecule SMILES: OC1(COC1C=O)C#C
Rotational constants A, B, C (GHz): 2.30672, 1.46998, 1.17498
Dipole moment mu (Debye): 1.649
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1077.1697
Zero-point vibrational energy (Hartree): 0.108669
Internal energy at 0 K (Hartree): -457.701735
Internal energy at 298.15 K (Hartree): -457.692809
Enthalpy at 298.15 K (Hartree): -457.691865
Free energy at 298.15 K (Hartree): -457.735753
Heat capacity at 298.15 K (cal/mol K): 32.126
Atomization energy at 0 K (kcal/mol): -1522.1661515521
Atomization energy at 298.15 K (kcal/mol): -1529.897062432
Atomization enthalpy at 298.15 K (kcal/mol): -1538.19398643
Atomization free energy at 298.15 K (kcal/mol): -1420.487730737