Molecule SMILES: CCC1OC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.27813, 1.46999, 0.94132
Dipole moment mu (Debye): 1.0607
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1228.9726
Zero-point vibrational energy (Hartree): 0.136567
Internal energy at 0 K (Hartree): -455.210729
Internal energy at 298.15 K (Hartree): -455.202204
Enthalpy at 298.15 K (Hartree): -455.20126
Free energy at 298.15 K (Hartree): -455.244422
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1680.3467377451
Atomization energy at 298.15 K (kcal/mol): -1690.105757713
Atomization enthalpy at 298.15 K (kcal/mol): -1699.588673721
Atomization free energy at 298.15 K (kcal/mol): -1564.7332245671