Molecule SMILES: C1CNC(=O)OC=NC1
Rotational constants A, B, C (GHz): 2.63631, 1.64987, 1.11125
Dipole moment mu (Debye): 3.911
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1067.6205
Zero-point vibrational energy (Hartree): 0.138052
Internal energy at 0 K (Hartree): -455.180402
Internal energy at 298.15 K (Hartree): -455.172467
Enthalpy at 298.15 K (Hartree): -455.171523
Free energy at 298.15 K (Hartree): -455.21321
Heat capacity at 298.15 K (cal/mol K): 29.784
Atomization energy at 0 K (kcal/mol): -1661.3162723021
Atomization energy at 298.15 K (kcal/mol): -1671.44552258
Atomization enthalpy at 298.15 K (kcal/mol): -1680.928438588
Atomization free energy at 298.15 K (kcal/mol): -1545.1474136591