Molecule SMILES: C1OC2C3CC12N=CO3
Rotational constants A, B, C (GHz): 3.15053, 1.8479, 1.69099
Dipole moment mu (Debye): 2.5246
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 850.9206
Zero-point vibrational energy (Hartree): 0.126071
Internal energy at 0 K (Hartree): -437.767737
Internal energy at 298.15 K (Hartree): -437.761522
Enthalpy at 298.15 K (Hartree): -437.760578
Free energy at 298.15 K (Hartree): -437.79797
Heat capacity at 298.15 K (cal/mol K): 25.999
Atomization energy at 0 K (kcal/mol): -1551.3120620751
Atomization energy at 298.15 K (kcal/mol): -1561.6327025981
Atomization enthalpy at 298.15 K (kcal/mol): -1570.522622601
Atomization free energy at 298.15 K (kcal/mol): -1440.5209555621