Molecule SMILES: C1CNC(=O)C(=C1)CO
Rotational constants A, B, C (GHz): 2.51052, 1.40152, 0.9285
Dipole moment mu (Debye): 2.4784
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1233.472
Zero-point vibrational energy (Hartree): 0.149127
Internal energy at 0 K (Hartree): -439.13025
Internal energy at 298.15 K (Hartree): -439.121582
Enthalpy at 298.15 K (Hartree): -439.120638
Free energy at 298.15 K (Hartree): -439.163746
Heat capacity at 298.15 K (cal/mol K): 32.1
Atomization energy at 0 K (kcal/mol): -1778.4496122781
Atomization energy at 298.15 K (kcal/mol): -1789.008078712
Atomization enthalpy at 298.15 K (kcal/mol): -1799.083990725
Atomization free energy at 298.15 K (kcal/mol): -1656.33510586