Molecule SMILES: N=C1OCC1NC=O
Rotational constants A, B, C (GHz): 4.68386, 1.37542, 1.12297
Dipole moment mu (Debye): 1.6399
Isotropic polarizability alpha (Bohr^3): 60.24
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 997.1879
Zero-point vibrational energy (Hartree): 0.107614
Internal energy at 0 K (Hartree): -415.874888
Internal energy at 298.15 K (Hartree): -415.867282
Enthalpy at 298.15 K (Hartree): -415.866338
Free energy at 298.15 K (Hartree): -415.908444
Heat capacity at 298.15 K (cal/mol K): 26.267
Atomization energy at 0 K (kcal/mol): -1373.794158538
Atomization energy at 298.15 K (kcal/mol): -1381.463573536
Atomization enthalpy at 298.15 K (kcal/mol): -1389.168129038
Atomization free energy at 298.15 K (kcal/mol): -1280.592756804