Molecule SMILES: O=C1OC2C3CCN3C12
Rotational constants A, B, C (GHz): 3.06077, 1.73384, 1.55627
Dipole moment mu (Debye): 3.0778
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 894.0577
Zero-point vibrational energy (Hartree): 0.126236
Internal energy at 0 K (Hartree): -437.848132
Internal energy at 298.15 K (Hartree): -437.841539
Enthalpy at 298.15 K (Hartree): -437.840595
Free energy at 298.15 K (Hartree): -437.879275
Heat capacity at 298.15 K (cal/mol K): 26.003
Atomization energy at 0 K (kcal/mol): -1601.7606481301
Atomization energy at 298.15 K (kcal/mol): -1611.844090251
Atomization enthalpy at 298.15 K (kcal/mol): -1620.734010254
Atomization free energy at 298.15 K (kcal/mol): -1491.540574807