Molecule SMILES: OC1C(=O)C2OC12C#C
Rotational constants A, B, C (GHz): 3.10146, 1.29942, 1.11219
Dipole moment mu (Debye): 2.8363
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1067.1323
Zero-point vibrational energy (Hartree): 0.086092
Internal energy at 0 K (Hartree): -456.486333
Internal energy at 298.15 K (Hartree): -456.47829
Enthalpy at 298.15 K (Hartree): -456.477346
Free energy at 298.15 K (Hartree): -456.51911
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1387.3420778481
Atomization energy at 298.15 K (kcal/mol): -1393.849973687
Atomization enthalpy at 298.15 K (kcal/mol): -1400.960905675
Atomization free energy at 298.15 K (kcal/mol): -1298.255880136