Molecule SMILES: O=C1NC2(CC2)C2OC12
Rotational constants A, B, C (GHz): 3.13613, 1.51355, 1.1782
Dipole moment mu (Debye): 4.2403
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1034.1194
Zero-point vibrational energy (Hartree): 0.124927
Internal energy at 0 K (Hartree): -437.884145
Internal energy at 298.15 K (Hartree): -437.876822
Enthalpy at 298.15 K (Hartree): -437.875878
Free energy at 298.15 K (Hartree): -437.915904
Heat capacity at 298.15 K (cal/mol K): 28.754
Atomization energy at 0 K (kcal/mol): -1624.359129747
Atomization energy at 298.15 K (kcal/mol): -1633.9844902981
Atomization enthalpy at 298.15 K (kcal/mol): -1642.874410301
Atomization free energy at 298.15 K (kcal/mol): -1514.525601968