Molecule SMILES: O=C1NC23COC2C1C3
Rotational constants A, B, C (GHz): 3.17291, 1.68245, 1.49262
Dipole moment mu (Debye): 4.2193
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 908.6132
Zero-point vibrational energy (Hartree): 0.125608
Internal energy at 0 K (Hartree): -437.792964
Internal energy at 298.15 K (Hartree): -437.786404
Enthalpy at 298.15 K (Hartree): -437.78546
Free energy at 298.15 K (Hartree): -437.82359
Heat capacity at 298.15 K (cal/mol K): 27.203
Atomization energy at 0 K (kcal/mol): -1567.142231618
Atomization energy at 298.15 K (kcal/mol): -1577.2463815361
Atomization enthalpy at 298.15 K (kcal/mol): -1586.136301539
Atomization free energy at 298.15 K (kcal/mol): -1456.597736142