Molecule SMILES: CCN1C2COCC12C
Rotational constants A, B, C (GHz): 2.24175, 1.50012, 1.16668
Dipole moment mu (Debye): 0.7916
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1197.3559
Zero-point vibrational energy (Hartree): 0.194048
Internal energy at 0 K (Hartree): -404.330334
Internal energy at 298.15 K (Hartree): -404.321085
Enthalpy at 298.15 K (Hartree): -404.320141
Free energy at 298.15 K (Hartree): -404.364137
Heat capacity at 298.15 K (cal/mol K): 34.992
Atomization energy at 0 K (kcal/mol): -2039.994735969
Atomization energy at 298.15 K (kcal/mol): -2053.743458159
Atomization enthalpy at 298.15 K (kcal/mol): -2066.191354192
Atomization free energy at 298.15 K (kcal/mol): -1891.586974942