Molecule SMILES: C1CC23NC4C2OC34C1
Rotational constants A, B, C (GHz): 2.91254, 1.91408, 1.66762
Dipole moment mu (Debye): 1.9087
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 888.1686
Zero-point vibrational energy (Hartree): 0.149393
Internal energy at 0 K (Hartree): -401.826403
Internal energy at 298.15 K (Hartree): -401.819784
Enthalpy at 298.15 K (Hartree): -401.81884
Free energy at 298.15 K (Hartree): -401.857133
Heat capacity at 298.15 K (cal/mol K): 27.69
Atomization energy at 0 K (kcal/mol): -1724.4587379181
Atomization energy at 298.15 K (kcal/mol): -1736.3035978021
Atomization enthalpy at 298.15 K (kcal/mol): -1746.379509815
Atomization free energy at 298.15 K (kcal/mol): -1600.864565278