Molecule SMILES: O=C1CC2OC3CN1C23
Rotational constants A, B, C (GHz): 2.94956, 2.03591, 1.55774
Dipole moment mu (Debye): 3.6608
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 859.0404
Zero-point vibrational energy (Hartree): 0.126829
Internal energy at 0 K (Hartree): -437.873725
Internal energy at 298.15 K (Hartree): -437.867481
Enthalpy at 298.15 K (Hartree): -437.866537
Free energy at 298.15 K (Hartree): -437.904294
Heat capacity at 298.15 K (cal/mol K): 25.41
Atomization energy at 0 K (kcal/mol): -1617.8204859671
Atomization energy at 298.15 K (kcal/mol): -1628.122928729
Atomization enthalpy at 298.15 K (kcal/mol): -1637.012848732
Atomization free energy at 298.15 K (kcal/mol): -1507.240222478