Molecule SMILES: C1C(CN1C(=O)N)CO
Rotational constants A, B, C (GHz): 4.4595, 0.82555, 0.73113
Dipole moment mu (Debye): 4.7603
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1523.0159
Zero-point vibrational energy (Hartree): 0.159488
Internal energy at 0 K (Hartree): -456.360064
Internal energy at 298.15 K (Hartree): -456.350474
Enthalpy at 298.15 K (Hartree): -456.34953
Free energy at 298.15 K (Hartree): -456.395288
Heat capacity at 298.15 K (cal/mol K): 34.415
Atomization energy at 0 K (kcal/mol): -1773.713174346
Atomization energy at 298.15 K (kcal/mol): -1784.581002717
Atomization enthalpy at 298.15 K (kcal/mol): -1795.249910735
Atomization free energy at 298.15 K (kcal/mol): -1645.689415675