Molecule SMILES: C1CC11OC2CN3C2C13
Rotational constants A, B, C (GHz): 3.54913, 1.61639, 1.51644
Dipole moment mu (Debye): 0.592
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 936.1741
Zero-point vibrational energy (Hartree): 0.149408
Internal energy at 0 K (Hartree): -401.880478
Internal energy at 298.15 K (Hartree): -401.873835
Enthalpy at 298.15 K (Hartree): -401.872891
Free energy at 298.15 K (Hartree): -401.911257
Heat capacity at 298.15 K (cal/mol K): 27.844
Atomization energy at 0 K (kcal/mol): -1758.391287093
Atomization energy at 298.15 K (kcal/mol): -1770.221086761
Atomization enthalpy at 298.15 K (kcal/mol): -1780.296998774
Atomization free energy at 298.15 K (kcal/mol): -1634.827862394