Molecule SMILES: CC12CN(C1)C21COC1
Rotational constants A, B, C (GHz): 2.75021, 1.47922, 1.3491
Dipole moment mu (Debye): 2.7038
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1062.833
Zero-point vibrational energy (Hartree): 0.171055
Internal energy at 0 K (Hartree): -403.049452
Internal energy at 298.15 K (Hartree): -403.041366
Enthalpy at 298.15 K (Hartree): -403.040422
Free energy at 298.15 K (Hartree): -403.081956
Heat capacity at 298.15 K (cal/mol K): 31.509
Atomization energy at 0 K (kcal/mol): -1864.081372945
Atomization energy at 298.15 K (kcal/mol): -1876.782782614
Atomization enthalpy at 298.15 K (kcal/mol): -1888.044686637
Atomization free energy at 298.15 K (kcal/mol): -1728.229439499