Molecule SMILES: c1cocc1NC(=O)N
Rotational constants A, B, C (GHz): 5.10489, 0.98169, 0.82409
Dipole moment mu (Debye): 4.3481
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1304.5759
Zero-point vibrational energy (Hartree): 0.114176
Internal energy at 0 K (Hartree): -454.007059
Internal energy at 298.15 K (Hartree): -453.999041
Enthalpy at 298.15 K (Hartree): -453.998096
Free energy at 298.15 K (Hartree): -454.040082
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1552.884599629
Atomization energy at 298.15 K (kcal/mol): -1561.184661172
Atomization enthalpy at 298.15 K (kcal/mol): -1569.480957661
Atomization free energy at 298.15 K (kcal/mol): -1450.221617193