Molecule SMILES: C1C2C3CCOC3CN12
Rotational constants A, B, C (GHz): 3.05204, 1.67091, 1.41355
Dipole moment mu (Debye): 2.1236
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 987.3304
Zero-point vibrational energy (Hartree): 0.175137
Internal energy at 0 K (Hartree): -403.136871
Internal energy at 298.15 K (Hartree): -403.129932
Enthalpy at 298.15 K (Hartree): -403.128988
Free energy at 298.15 K (Hartree): -403.168133
Heat capacity at 298.15 K (cal/mol K): 28.462
Atomization energy at 0 K (kcal/mol): -1918.9375822161
Atomization energy at 298.15 K (kcal/mol): -1932.3587447081
Atomization enthalpy at 298.15 K (kcal/mol): -1943.620648731
Atomization free energy at 298.15 K (kcal/mol): -1782.3062825921