Molecule SMILES: CC12OCC1C1NC21
Rotational constants A, B, C (GHz): 3.25653, 2.44166, 1.91481
Dipole moment mu (Debye): 2.9445
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 769.5579
Zero-point vibrational energy (Hartree): 0.142734
Internal energy at 0 K (Hartree): -363.785109
Internal energy at 298.15 K (Hartree): -363.778426
Enthalpy at 298.15 K (Hartree): -363.777482
Free energy at 298.15 K (Hartree): -363.815448
Heat capacity at 298.15 K (cal/mol K): 26.938
Atomization energy at 0 K (kcal/mol): -1602.39443222
Atomization energy at 298.15 K (kcal/mol): -1613.309951275
Atomization enthalpy at 298.15 K (kcal/mol): -1622.793494792
Atomization free energy at 298.15 K (kcal/mol): -1487.682021966