Molecule SMILES: O=C1NC2C3CC12CO3
Rotational constants A, B, C (GHz): 3.66063, 1.45368, 1.43441
Dipole moment mu (Debye): 2.6461
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 940.0659
Zero-point vibrational energy (Hartree): 0.126197
Internal energy at 0 K (Hartree): -437.795665
Internal energy at 298.15 K (Hartree): -437.789144
Enthalpy at 298.15 K (Hartree): -437.788199
Free energy at 298.15 K (Hartree): -437.826421
Heat capacity at 298.15 K (cal/mol K): 26.703
Atomization energy at 0 K (kcal/mol): -1568.837133427
Atomization energy at 298.15 K (kcal/mol): -1578.9657561961
Atomization enthalpy at 298.15 K (kcal/mol): -1587.85504869
Atomization free energy at 298.15 K (kcal/mol): -1458.374214121