Molecule SMILES: O=C1NCC1C1COC1
Rotational constants A, B, C (GHz): 3.37575, 1.11561, 0.88558
Dipole moment mu (Debye): 4.2057
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1276.6668
Zero-point vibrational energy (Hartree): 0.148282
Internal energy at 0 K (Hartree): -439.078395
Internal energy at 298.15 K (Hartree): -439.06981
Enthalpy at 298.15 K (Hartree): -439.068866
Free energy at 298.15 K (Hartree): -439.113551
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -1745.910133083
Atomization energy at 298.15 K (kcal/mol): -1756.5206827641
Atomization enthalpy at 298.15 K (kcal/mol): -1766.596594777
Atomization free energy at 298.15 K (kcal/mol): -1624.837291605