Molecule SMILES: CC(C#C)C(=O)OC=N
Rotational constants A, B, C (GHz): 2.71912, 1.04342, 0.83162
Dipole moment mu (Debye): 0.8597
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1384.3964
Zero-point vibrational energy (Hartree): 0.120951
Internal energy at 0 K (Hartree): -437.882616
Internal energy at 298.15 K (Hartree): -437.872795
Enthalpy at 298.15 K (Hartree): -437.871851
Free energy at 298.15 K (Hartree): -437.918571
Heat capacity at 298.15 K (cal/mol K): 33.915
Atomization energy at 0 K (kcal/mol): -1623.3996684861
Atomization energy at 298.15 K (kcal/mol): -1631.4575115551
Atomization enthalpy at 298.15 K (kcal/mol): -1640.347431558
Atomization free energy at 298.15 K (kcal/mol): -1516.199168471