Molecule SMILES: NC(=O)C1COC(=N)O1
Rotational constants A, B, C (GHz): 3.20558, 1.32137, 1.07488
Dipole moment mu (Debye): 0.7192
Isotropic polarizability alpha (Bohr^3): 62.36
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1091.2991
Zero-point vibrational energy (Hartree): 0.113845
Internal energy at 0 K (Hartree): -491.135879
Internal energy at 298.15 K (Hartree): -491.127847
Enthalpy at 298.15 K (Hartree): -491.126902
Free energy at 298.15 K (Hartree): -491.169337
Heat capacity at 298.15 K (cal/mol K): 29.318
Atomization energy at 0 K (kcal/mol): -1497.0444562461
Atomization energy at 298.15 K (kcal/mol): -1505.335105154
Atomization enthalpy at 298.15 K (kcal/mol): -1513.631401643
Atomization free energy at 298.15 K (kcal/mol): -1394.398416553