Molecule SMILES: N=C1OCOC11CNC1
Rotational constants A, B, C (GHz): 2.82947, 1.59998, 1.23175
Dipole moment mu (Debye): 2.7439
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1026.4767
Zero-point vibrational energy (Hartree): 0.137593
Internal energy at 0 K (Hartree): -455.125593
Internal energy at 298.15 K (Hartree): -455.117811
Enthalpy at 298.15 K (Hartree): -455.116866
Free energy at 298.15 K (Hartree): -455.158456
Heat capacity at 298.15 K (cal/mol K): 28.864
Atomization energy at 0 K (kcal/mol): -1626.923131521
Atomization energy at 298.15 K (kcal/mol): -1637.148390676
Atomization enthalpy at 298.15 K (kcal/mol): -1646.630679175
Atomization free energy at 298.15 K (kcal/mol): -1510.788785873