Molecule SMILES: CC(C)C1=NOC(=N)O1
Rotational constants A, B, C (GHz): 3.90821, 1.09228, 0.90652
Dipole moment mu (Debye): 2.8808
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1288.1322
Zero-point vibrational energy (Hartree): 0.134861
Internal energy at 0 K (Hartree): -455.148056
Internal energy at 298.15 K (Hartree): -455.139364
Enthalpy at 298.15 K (Hartree): -455.138419
Free energy at 298.15 K (Hartree): -455.181899
Heat capacity at 298.15 K (cal/mol K): 31.71
Atomization energy at 0 K (kcal/mol): -1641.0188661881
Atomization energy at 298.15 K (kcal/mol): -1650.673092153
Atomization enthalpy at 298.15 K (kcal/mol): -1660.1553806521
Atomization free energy at 298.15 K (kcal/mol): -1525.4994793601