Molecule SMILES: C1C=CCOC(=O)N1
Rotational constants A, B, C (GHz): 3.67914, 2.02936, 1.40077
Dipole moment mu (Debye): 4.2645
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 854.2981
Zero-point vibrational energy (Hartree): 0.120902
Internal energy at 0 K (Hartree): -399.833392
Internal energy at 298.15 K (Hartree): -399.826336
Enthalpy at 298.15 K (Hartree): -399.825391
Free energy at 298.15 K (Hartree): -399.865546
Heat capacity at 298.15 K (cal/mol K): 25.826
Atomization energy at 0 K (kcal/mol): -1496.359216418
Atomization energy at 298.15 K (kcal/mol): -1505.2629416191
Atomization enthalpy at 298.15 K (kcal/mol): -1513.559865617
Atomization free energy at 298.15 K (kcal/mol): -1395.900673099