Molecule SMILES: CC1=NC(=O)OC(=N)O1
Rotational constants A, B, C (GHz): 2.12794, 1.97398, 1.03056
Dipole moment mu (Debye): 3.1597
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2956
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1068.2007
Zero-point vibrational energy (Hartree): 0.08844
Internal energy at 0 K (Hartree): -489.949174
Internal energy at 298.15 K (Hartree): -489.941361
Enthalpy at 298.15 K (Hartree): -489.940416
Free energy at 298.15 K (Hartree): -489.982486
Heat capacity at 298.15 K (cal/mol K): 27.467
Atomization energy at 0 K (kcal/mol): -1380.2280083151
Atomization energy at 298.15 K (kcal/mol): -1386.878976206
Atomization enthalpy at 298.15 K (kcal/mol): -1393.9892806851
Atomization free energy at 298.15 K (kcal/mol): -1290.86131408