Molecule SMILES: N=C1CNC=CC(=O)O1
Rotational constants A, B, C (GHz): 2.3267, 1.79072, 1.09141
Dipole moment mu (Debye): 5.3638
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1054.1448
Zero-point vibrational energy (Hartree): 0.114173
Internal energy at 0 K (Hartree): -453.98713
Internal energy at 298.15 K (Hartree): -453.979175
Enthalpy at 298.15 K (Hartree): -453.978231
Free energy at 298.15 K (Hartree): -454.020253
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1540.378972768
Atomization energy at 298.15 K (kcal/mol): -1548.718567378
Atomization enthalpy at 298.15 K (kcal/mol): -1557.015491376
Atomization free energy at 298.15 K (kcal/mol): -1437.778741232