Molecule SMILES: CC12C3OC4CN(C13)C24
Rotational constants A, B, C (GHz): 3.31494, 1.81505, 1.61145
Dipole moment mu (Debye): 0.9851
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 902.3714
Zero-point vibrational energy (Hartree): 0.149635
Internal energy at 0 K (Hartree): -401.879225
Internal energy at 298.15 K (Hartree): -401.872594
Enthalpy at 298.15 K (Hartree): -401.87165
Free energy at 298.15 K (Hartree): -401.909867
Heat capacity at 298.15 K (cal/mol K): 27.523
Atomization energy at 0 K (kcal/mol): -1757.6050183161
Atomization energy at 298.15 K (kcal/mol): -1769.442348092
Atomization enthalpy at 298.15 K (kcal/mol): -1779.518260105
Atomization free energy at 298.15 K (kcal/mol): -1633.9556248841