Molecule SMILES: O=C1OC2CC3NC3C12
Rotational constants A, B, C (GHz): 3.11274, 1.73403, 1.39113
Dipole moment mu (Debye): 5.4114
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 926.9217
Zero-point vibrational energy (Hartree): 0.12706
Internal energy at 0 K (Hartree): -437.894352
Internal energy at 298.15 K (Hartree): -437.887777
Enthalpy at 298.15 K (Hartree): -437.886833
Free energy at 298.15 K (Hartree): -437.925391
Heat capacity at 298.15 K (cal/mol K): 26.21
Atomization energy at 0 K (kcal/mol): -1630.7641141101
Atomization energy at 298.15 K (kcal/mol): -1640.858851393
Atomization enthalpy at 298.15 K (kcal/mol): -1649.748771396
Atomization free energy at 298.15 K (kcal/mol): -1520.478779851