Molecule SMILES: OCC12CC(=NO)C1N2
Rotational constants A, B, C (GHz): 4.37803, 0.90164, 0.81846
Dipole moment mu (Debye): 0.7251
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1377.5406
Zero-point vibrational energy (Hartree): 0.135406
Internal energy at 0 K (Hartree): -455.048936
Internal energy at 298.15 K (Hartree): -455.040254
Enthalpy at 298.15 K (Hartree): -455.03931
Free energy at 298.15 K (Hartree): -455.082687
Heat capacity at 298.15 K (cal/mol K): 32.342
Atomization energy at 0 K (kcal/mol): -1578.8201741081
Atomization energy at 298.15 K (kcal/mol): -1588.480675163
Atomization enthalpy at 298.15 K (kcal/mol): -1597.963591171
Atomization free energy at 298.15 K (kcal/mol): -1463.243056452