Molecule SMILES: COCC#CCOC=O
Rotational constants A, B, C (GHz): 3.84915, 0.52939, 0.48397
Dipole moment mu (Debye): 4.3886
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 2211.5607
Zero-point vibrational energy (Hartree): 0.132364
Internal energy at 0 K (Hartree): -458.929884
Internal energy at 298.15 K (Hartree): -458.919431
Enthalpy at 298.15 K (Hartree): -458.918487
Free energy at 298.15 K (Hartree): -458.96833
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -1664.9890824791
Atomization energy at 298.15 K (kcal/mol): -1673.538892604
Atomization enthalpy at 298.15 K (kcal/mol): -1683.0218086121
Atomization free energy at 298.15 K (kcal/mol): -1552.718309744