Molecule SMILES: O=C1NC2CC1COC2
Rotational constants A, B, C (GHz): 2.56751, 1.79448, 1.60136
Dipole moment mu (Debye): 3.9781
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 925.8376
Zero-point vibrational energy (Hartree): 0.151902
Internal energy at 0 K (Hartree): -439.132257
Internal energy at 298.15 K (Hartree): -439.125434
Enthalpy at 298.15 K (Hartree): -439.124489
Free energy at 298.15 K (Hartree): -439.163227
Heat capacity at 298.15 K (cal/mol K): 27.928
Atomization energy at 0 K (kcal/mol): -1779.709022841
Atomization energy at 298.15 K (kcal/mol): -1791.4252433801
Atomization enthalpy at 298.15 K (kcal/mol): -1801.500527884
Atomization free energy at 298.15 K (kcal/mol): -1656.0094286891