Molecule SMILES: C1COCC=CC(=O)N1
Rotational constants A, B, C (GHz): 2.68605, 1.46016, 1.06704
Dipole moment mu (Debye): 2.8366
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1125.0985
Zero-point vibrational energy (Hartree): 0.15
Internal energy at 0 K (Hartree): -439.105755
Internal energy at 298.15 K (Hartree): -439.097799
Enthalpy at 298.15 K (Hartree): -439.096854
Free energy at 298.15 K (Hartree): -439.138241
Heat capacity at 298.15 K (cal/mol K): 30.656
Atomization energy at 0 K (kcal/mol): -1763.078779323
Atomization energy at 298.15 K (kcal/mol): -1774.084032165
Atomization enthalpy at 298.15 K (kcal/mol): -1784.159316669
Atomization free energy at 298.15 K (kcal/mol): -1640.330488815