Molecule SMILES: CC1=C(N)OC(=N)O1
Rotational constants A, B, C (GHz): 3.49553, 1.93406, 1.26341
Dipole moment mu (Debye): 4.1106
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 916.3842
Zero-point vibrational energy (Hartree): 0.107142
Internal energy at 0 K (Hartree): -415.883331
Internal energy at 298.15 K (Hartree): -415.875765
Enthalpy at 298.15 K (Hartree): -415.87482
Free energy at 298.15 K (Hartree): -415.914991
Heat capacity at 298.15 K (cal/mol K): 27.845
Atomization energy at 0 K (kcal/mol): -1379.092217025
Atomization energy at 298.15 K (kcal/mol): -1386.786732383
Atomization enthalpy at 298.15 K (kcal/mol): -1394.490660376
Atomization free energy at 298.15 K (kcal/mol): -1284.701058227