Molecule SMILES: C1C2=C(COC2)NC1=O
Rotational constants A, B, C (GHz): 4.60263, 1.18489, 0.95922
Dipole moment mu (Debye): 1.5716
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1157.5802
Zero-point vibrational energy (Hartree): 0.12581
Internal energy at 0 K (Hartree): -437.923612
Internal energy at 298.15 K (Hartree): -437.915968
Enthalpy at 298.15 K (Hartree): -437.915024
Free energy at 298.15 K (Hartree): -437.956177
Heat capacity at 298.15 K (cal/mol K): 28.207
Atomization energy at 0 K (kcal/mol): -1649.1250274501
Atomization energy at 298.15 K (kcal/mol): -1658.5489576121
Atomization enthalpy at 298.15 K (kcal/mol): -1667.438877615
Atomization free energy at 298.15 K (kcal/mol): -1539.7972719251