Molecule SMILES: NC(=O)C1OCC(=N)O1
Rotational constants A, B, C (GHz): 3.32976, 1.28647, 1.07571
Dipole moment mu (Debye): 2.7654
Isotropic polarizability alpha (Bohr^3): 62.49
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1095.3798
Zero-point vibrational energy (Hartree): 0.112967
Internal energy at 0 K (Hartree): -491.119369
Internal energy at 298.15 K (Hartree): -491.111113
Enthalpy at 298.15 K (Hartree): -491.110169
Free energy at 298.15 K (Hartree): -491.153657
Heat capacity at 298.15 K (cal/mol K): 29.777
Atomization energy at 0 K (kcal/mol): -1486.6842826561
Atomization energy at 298.15 K (kcal/mol): -1494.834369548
Atomization enthalpy at 298.15 K (kcal/mol): -1503.131293546
Atomization free energy at 298.15 K (kcal/mol): -1384.559075433