Molecule SMILES: CC1NC=C(C=O)C1O
Rotational constants A, B, C (GHz): 2.84284, 1.39244, 1.02898
Dipole moment mu (Debye): 5.1554
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1156.4809
Zero-point vibrational energy (Hartree): 0.148133
Internal energy at 0 K (Hartree): -439.114193
Internal energy at 298.15 K (Hartree): -439.10555
Enthalpy at 298.15 K (Hartree): -439.104606
Free energy at 298.15 K (Hartree): -439.147632
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1768.373700265
Atomization energy at 298.15 K (kcal/mol): -1778.947854424
Atomization enthalpy at 298.15 K (kcal/mol): -1789.023766437
Atomization free energy at 298.15 K (kcal/mol): -1646.223425834