Molecule SMILES: O=C1C2NC3COC2C13
Rotational constants A, B, C (GHz): 3.84067, 1.56254, 1.499
Dipole moment mu (Debye): 2.8742
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 897.6531
Zero-point vibrational energy (Hartree): 0.127582
Internal energy at 0 K (Hartree): -437.862317
Internal energy at 298.15 K (Hartree): -437.856119
Enthalpy at 298.15 K (Hartree): -437.855175
Free energy at 298.15 K (Hartree): -437.892767
Heat capacity at 298.15 K (cal/mol K): 25.486
Atomization energy at 0 K (kcal/mol): -1610.6618632951
Atomization energy at 298.15 K (kcal/mol): -1620.993171471
Atomization enthalpy at 298.15 K (kcal/mol): -1629.883091474
Atomization free energy at 298.15 K (kcal/mol): -1500.006926235