Molecule SMILES: CC12NC1CC1COC21
Rotational constants A, B, C (GHz): 2.65795, 1.76202, 1.37324
Dipole moment mu (Debye): 2.6707
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1016.7338
Zero-point vibrational energy (Hartree): 0.173073
Internal energy at 0 K (Hartree): -403.118235
Internal energy at 298.15 K (Hartree): -403.110636
Enthalpy at 298.15 K (Hartree): -403.109692
Free energy at 298.15 K (Hartree): -403.149939
Heat capacity at 298.15 K (cal/mol K): 30.613
Atomization energy at 0 K (kcal/mol): -1907.2433244921
Atomization energy at 298.15 K (kcal/mol): -1920.2503310441
Atomization enthalpy at 298.15 K (kcal/mol): -1931.512235067
Atomization free energy at 298.15 K (kcal/mol): -1770.8893838461