Molecule SMILES: C1C=CNC(=O)CO1
Rotational constants A, B, C (GHz): 3.62211, 1.98635, 1.34544
Dipole moment mu (Debye): 3.379
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 873.5842
Zero-point vibrational energy (Hartree): 0.121033
Internal energy at 0 K (Hartree): -399.826848
Internal energy at 298.15 K (Hartree): -399.819954
Enthalpy at 298.15 K (Hartree): -399.81901
Free energy at 298.15 K (Hartree): -399.85818
Heat capacity at 298.15 K (cal/mol K): 25.848
Atomization energy at 0 K (kcal/mol): -1492.252797522
Atomization energy at 298.15 K (kcal/mol): -1501.258179181
Atomization enthalpy at 298.15 K (kcal/mol): -1509.555730688
Atomization free energy at 298.15 K (kcal/mol): -1391.278441805