Molecule SMILES: O=C1OC2CC2C2NC12
Rotational constants A, B, C (GHz): 2.83253, 1.83394, 1.29696
Dipole moment mu (Debye): 4.8403
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 954.6567
Zero-point vibrational energy (Hartree): 0.126552
Internal energy at 0 K (Hartree): -437.876326
Internal energy at 298.15 K (Hartree): -437.869516
Enthalpy at 298.15 K (Hartree): -437.868572
Free energy at 298.15 K (Hartree): -437.907627
Heat capacity at 298.15 K (cal/mol K): 27.144
Atomization energy at 0 K (kcal/mol): -1619.4526368761
Atomization energy at 298.15 K (kcal/mol): -1629.399909544
Atomization enthalpy at 298.15 K (kcal/mol): -1638.289829547
Atomization free energy at 298.15 K (kcal/mol): -1509.331709975