Molecule SMILES: O=C1NC2CC3C2OC13
Rotational constants A, B, C (GHz): 2.95853, 1.9031, 1.61649
Dipole moment mu (Debye): 4.3319
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 862.9392
Zero-point vibrational energy (Hartree): 0.127391
Internal energy at 0 K (Hartree): -437.875318
Internal energy at 298.15 K (Hartree): -437.869079
Enthalpy at 298.15 K (Hartree): -437.868134
Free energy at 298.15 K (Hartree): -437.905779
Heat capacity at 298.15 K (cal/mol K): 25.916
Atomization energy at 0 K (kcal/mol): -1618.820107804
Atomization energy at 298.15 K (kcal/mol): -1629.1256881111
Atomization enthalpy at 298.15 K (kcal/mol): -1638.014980605
Atomization free energy at 298.15 K (kcal/mol): -1508.172073343