Molecule SMILES: OCC#CC(=O)OC=N
Rotational constants A, B, C (GHz): 3.95408, 0.63122, 0.54618
Dipole moment mu (Debye): 3.0326
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1904.3757
Zero-point vibrational energy (Hartree): 0.09806
Internal energy at 0 K (Hartree): -473.802547
Internal energy at 298.15 K (Hartree): -473.79279
Enthalpy at 298.15 K (Hartree): -473.791846
Free energy at 298.15 K (Hartree): -473.839296
Heat capacity at 298.15 K (cal/mol K): 31.829
Atomization energy at 0 K (kcal/mol): -1436.8224175161
Atomization energy at 298.15 K (kcal/mol): -1443.1426881641
Atomization enthalpy at 298.15 K (kcal/mol): -1450.8466161571
Atomization free energy at 298.15 K (kcal/mol): -1343.2350977471