Molecule SMILES: CC12CN1C(CCO)C2
Rotational constants A, B, C (GHz): 4.67173, 0.79899, 0.75374
Dipole moment mu (Debye): 0.6275
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1583.5211
Zero-point vibrational energy (Hartree): 0.193422
Internal energy at 0 K (Hartree): -404.303625
Internal energy at 298.15 K (Hartree): -404.293925
Enthalpy at 298.15 K (Hartree): -404.292981
Free energy at 298.15 K (Hartree): -404.338409
Heat capacity at 298.15 K (cal/mol K): 36.201
Atomization energy at 0 K (kcal/mol): -2023.2345980881
Atomization energy at 298.15 K (kcal/mol): -2036.7003137191
Atomization enthalpy at 298.15 K (kcal/mol): -2049.148209752
Atomization free energy at 298.15 K (kcal/mol): -1875.44242339