Molecule SMILES: C1COCC(=O)C=C1N
Rotational constants A, B, C (GHz): 2.22718, 1.59834, 1.00799
Dipole moment mu (Debye): 5.8864
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1166.2972
Zero-point vibrational energy (Hartree): 0.148935
Internal energy at 0 K (Hartree): -439.107073
Internal energy at 298.15 K (Hartree): -439.09866
Enthalpy at 298.15 K (Hartree): -439.097716
Free energy at 298.15 K (Hartree): -439.14003
Heat capacity at 298.15 K (cal/mol K): 32.22
Atomization energy at 0 K (kcal/mol): -1763.9058361851
Atomization energy at 298.15 K (kcal/mol): -1774.624317414
Atomization enthalpy at 298.15 K (kcal/mol): -1784.700229427
Atomization free energy at 298.15 K (kcal/mol): -1641.453102416