Molecule SMILES: OCC12CC(O1)C1NC21
Rotational constants A, B, C (GHz): 3.45768, 1.44976, 1.27872
Dipole moment mu (Debye): 3.2108
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1018.6711
Zero-point vibrational energy (Hartree): 0.148997
Internal energy at 0 K (Hartree): -439.008694
Internal energy at 298.15 K (Hartree): -439.001435
Enthalpy at 298.15 K (Hartree): -439.000491
Free energy at 298.15 K (Hartree): -439.040242
Heat capacity at 298.15 K (cal/mol K): 29.553
Atomization energy at 0 K (kcal/mol): -1702.1721282741
Atomization energy at 298.15 K (kcal/mol): -1713.614754889
Atomization enthalpy at 298.15 K (kcal/mol): -1723.690666902
Atomization free energy at 298.15 K (kcal/mol): -1578.835234324