Molecule SMILES: O=C1OCC23CC12NC3
Rotational constants A, B, C (GHz): 2.83518, 1.81569, 1.452
Dipole moment mu (Debye): 5.1041
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 918.7751
Zero-point vibrational energy (Hartree): 0.126667
Internal energy at 0 K (Hartree): -437.859734
Internal energy at 298.15 K (Hartree): -437.852915
Enthalpy at 298.15 K (Hartree): -437.851971
Free energy at 298.15 K (Hartree): -437.890845
Heat capacity at 298.15 K (cal/mol K): 27.036
Atomization energy at 0 K (kcal/mol): -1609.0410075481
Atomization energy at 298.15 K (kcal/mol): -1618.982632635
Atomization enthalpy at 298.15 K (kcal/mol): -1627.872552638
Atomization free energy at 298.15 K (kcal/mol): -1498.8008539371