Molecule SMILES: COC(=O)CNC1CC1
Rotational constants A, B, C (GHz): 3.7326, 0.85615, 0.78907
Dipole moment mu (Debye): 1.6881
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1524.4816
Zero-point vibrational energy (Hartree): 0.169827
Internal energy at 0 K (Hartree): -440.287644
Internal energy at 298.15 K (Hartree): -440.277683
Enthalpy at 298.15 K (Hartree): -440.276739
Free energy at 298.15 K (Hartree): -440.323848
Heat capacity at 298.15 K (cal/mol K): 35.123
Atomization energy at 0 K (kcal/mol): -1876.8731439101
Atomization energy at 298.15 K (kcal/mol): -1888.3973466951
Atomization enthalpy at 298.15 K (kcal/mol): -1899.6592507181
Atomization free energy at 298.15 K (kcal/mol): -1743.086970092