Molecule SMILES: C1C(=C(C(=O)O1)CO)N
Rotational constants A, B, C (GHz): 2.32396, 1.58357, 0.96468
Dipole moment mu (Debye): 5.8072
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1155.5611
Zero-point vibrational energy (Hartree): 0.125
Internal energy at 0 K (Hartree): -475.074326
Internal energy at 298.15 K (Hartree): -475.065744
Enthalpy at 298.15 K (Hartree): -475.0648
Free energy at 298.15 K (Hartree): -475.107692
Heat capacity at 298.15 K (cal/mol K): 31.545
Atomization energy at 0 K (kcal/mol): -1607.023566113
Atomization energy at 298.15 K (kcal/mol): -1615.858265324
Atomization enthalpy at 298.15 K (kcal/mol): -1624.748185327
Atomization free energy at 298.15 K (kcal/mol): -1497.942421625