Molecule SMILES: OC12CC1NC21COC1
Rotational constants A, B, C (GHz): 2.89695, 1.47667, 1.26985
Dipole moment mu (Debye): 2.5502
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1040.0929
Zero-point vibrational energy (Hartree): 0.147339
Internal energy at 0 K (Hartree): -438.999946
Internal energy at 298.15 K (Hartree): -438.991944
Enthalpy at 298.15 K (Hartree): -438.991
Free energy at 298.15 K (Hartree): -439.03251
Heat capacity at 298.15 K (cal/mol K): 31.033
Atomization energy at 0 K (kcal/mol): -1696.6826795421
Atomization energy at 298.15 K (kcal/mol): -1707.65906697
Atomization enthalpy at 298.15 K (kcal/mol): -1717.734978983
Atomization free energy at 298.15 K (kcal/mol): -1573.9833347361