Molecule SMILES: O=C1C2COC1C1NC21
Rotational constants A, B, C (GHz): 2.43298, 2.12666, 1.70668
Dipole moment mu (Debye): 3.9943
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 854.8537
Zero-point vibrational energy (Hartree): 0.126954
Internal energy at 0 K (Hartree): -437.860035
Internal energy at 298.15 K (Hartree): -437.853598
Enthalpy at 298.15 K (Hartree): -437.852654
Free energy at 298.15 K (Hartree): -437.89063
Heat capacity at 298.15 K (cal/mol K): 26.278
Atomization energy at 0 K (kcal/mol): -1609.2298877571
Atomization energy at 298.15 K (kcal/mol): -1619.411221282
Atomization enthalpy at 298.15 K (kcal/mol): -1628.301141285
Atomization free energy at 298.15 K (kcal/mol): -1498.665939502