Molecule SMILES: O=C1NC2COC12
Rotational constants A, B, C (GHz): 5.7673, 2.65734, 2.15288
Dipole moment mu (Debye): 4.3788
Isotropic polarizability alpha (Bohr^3): 50.58
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 595.579
Zero-point vibrational energy (Hartree): 0.091443
Internal energy at 0 K (Hartree): -360.495788
Internal energy at 298.15 K (Hartree): -360.490293
Enthalpy at 298.15 K (Hartree): -360.489349
Free energy at 298.15 K (Hartree): -360.525069
Heat capacity at 298.15 K (cal/mol K): 20.411
Atomization energy at 0 K (kcal/mol): -1188.700338844
Atomization energy at 298.15 K (kcal/mol): -1195.917319853
Atomization enthalpy at 298.15 K (kcal/mol): -1202.436510854
Atomization free energy at 298.15 K (kcal/mol): -1108.937042345