Molecule SMILES: CC12CN(C1)CCO2
Rotational constants A, B, C (GHz): 3.47712, 2.21908, 1.7524
Dipole moment mu (Debye): 0.344
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 826.5159
Zero-point vibrational energy (Hartree): 0.167262
Internal energy at 0 K (Hartree): -365.027851
Internal energy at 298.15 K (Hartree): -365.020844
Enthalpy at 298.15 K (Hartree): -365.0199
Free energy at 298.15 K (Hartree): -365.058469
Heat capacity at 298.15 K (cal/mol K): 28.383
Atomization energy at 0 K (kcal/mol): -1754.374601984
Atomization energy at 298.15 K (kcal/mol): -1766.8639136111
Atomization enthalpy at 298.15 K (kcal/mol): -1777.533449138
Atomization free energy at 298.15 K (kcal/mol): -1626.466304969