Molecule SMILES: C1OC11C2CN3C2CC13
Rotational constants A, B, C (GHz): 3.19103, 1.86123, 1.53316
Dipole moment mu (Debye): 2.3406
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 902.808
Zero-point vibrational energy (Hartree): 0.150146
Internal energy at 0 K (Hartree): -401.866169
Internal energy at 298.15 K (Hartree): -401.859815
Enthalpy at 298.15 K (Hartree): -401.85887
Free energy at 298.15 K (Hartree): -401.89657
Heat capacity at 298.15 K (cal/mol K): 26.93
Atomization energy at 0 K (kcal/mol): -1749.4122608121
Atomization energy at 298.15 K (kcal/mol): -1761.4234105811
Atomization enthalpy at 298.15 K (kcal/mol): -1771.498695085
Atomization free energy at 298.15 K (kcal/mol): -1625.6116377111