Molecule SMILES: C1C(=CC(=O)CO1)N
Rotational constants A, B, C (GHz): 3.47907, 1.84997, 1.24591
Dipole moment mu (Debye): 5.5395
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 923.2813
Zero-point vibrational energy (Hartree): 0.120032
Internal energy at 0 K (Hartree): -399.827422
Internal energy at 298.15 K (Hartree): -399.82019
Enthalpy at 298.15 K (Hartree): -399.819246
Free energy at 298.15 K (Hartree): -399.858753
Heat capacity at 298.15 K (cal/mol K): 27.487
Atomization energy at 0 K (kcal/mol): -1492.612987688
Atomization energy at 298.15 K (kcal/mol): -1501.406271305
Atomization enthalpy at 298.15 K (kcal/mol): -1509.703822812
Atomization free energy at 298.15 K (kcal/mol): -1391.638004462