Molecule SMILES: O=C1C2COC3CN1C23
Rotational constants A, B, C (GHz): 2.64165, 2.12768, 1.63853
Dipole moment mu (Debye): 3.496
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 852.5238
Zero-point vibrational energy (Hartree): 0.126832
Internal energy at 0 K (Hartree): -437.870718
Internal energy at 298.15 K (Hartree): -437.864276
Enthalpy at 298.15 K (Hartree): -437.863332
Free energy at 298.15 K (Hartree): -437.901607
Heat capacity at 298.15 K (cal/mol K): 25.506
Atomization energy at 0 K (kcal/mol): -1615.9335664041
Atomization energy at 298.15 K (kcal/mol): -1626.111762384
Atomization enthalpy at 298.15 K (kcal/mol): -1635.001682387
Atomization free energy at 298.15 K (kcal/mol): -1505.5541057951