Molecule SMILES: CCC12COCC1(C)N2
Rotational constants A, B, C (GHz): 2.40389, 1.46945, 1.08132
Dipole moment mu (Debye): 3.0783
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1219.4154
Zero-point vibrational energy (Hartree): 0.194263
Internal energy at 0 K (Hartree): -404.338727
Internal energy at 298.15 K (Hartree): -404.32944
Enthalpy at 298.15 K (Hartree): -404.328496
Free energy at 298.15 K (Hartree): -404.372469
Heat capacity at 298.15 K (cal/mol K): 35.37
Atomization energy at 0 K (kcal/mol): -2045.2614190061
Atomization energy at 298.15 K (kcal/mol): -2058.986295854
Atomization enthalpy at 298.15 K (kcal/mol): -2071.434191887
Atomization free energy at 298.15 K (kcal/mol): -1896.8153799301