Molecule SMILES: CC12CN1C1COC21
Rotational constants A, B, C (GHz): 4.26588, 1.96098, 1.7625
Dipole moment mu (Debye): 0.4876
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 807.7356
Zero-point vibrational energy (Hartree): 0.142787
Internal energy at 0 K (Hartree): -363.783407
Internal energy at 298.15 K (Hartree): -363.776668
Enthalpy at 298.15 K (Hartree): -363.775723
Free energy at 298.15 K (Hartree): -363.813914
Heat capacity at 298.15 K (cal/mol K): 26.712
Atomization energy at 0 K (kcal/mol): -1601.326411902
Atomization energy at 298.15 K (kcal/mol): -1612.206790453
Atomization enthalpy at 298.15 K (kcal/mol): -1621.689706461
Atomization free energy at 298.15 K (kcal/mol): -1486.71942316