Molecule SMILES: O=C1C2OC2C1C#C
Rotational constants A, B, C (GHz): 3.27734, 2.03504, 1.46155
Dipole moment mu (Debye): 2.7598
Isotropic polarizability alpha (Bohr^3): 61.25
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 821.5727
Zero-point vibrational energy (Hartree): 0.081535
Internal energy at 0 K (Hartree): -381.267491
Internal energy at 298.15 K (Hartree): -381.260608
Enthalpy at 298.15 K (Hartree): -381.259664
Free energy at 298.15 K (Hartree): -381.29877
Heat capacity at 298.15 K (cal/mol K): 25.302
Atomization energy at 0 K (kcal/mol): -1290.5406569811
Atomization energy at 298.15 K (kcal/mol): -1296.887910516
Atomization enthalpy at 298.15 K (kcal/mol): -1303.406474008
Atomization free energy at 298.15 K (kcal/mol): -1209.897592864