Molecule SMILES: C1C2CN3CC2OCC13
Rotational constants A, B, C (GHz): 2.72071, 2.12624, 1.95277
Dipole moment mu (Debye): 0.8617
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 847.5783
Zero-point vibrational energy (Hartree): 0.177672
Internal energy at 0 K (Hartree): -403.128788
Internal energy at 298.15 K (Hartree): -403.123055
Enthalpy at 298.15 K (Hartree): -403.122111
Free energy at 298.15 K (Hartree): -403.15843
Heat capacity at 298.15 K (cal/mol K): 26.214
Atomization energy at 0 K (kcal/mol): -1913.865426969
Atomization energy at 298.15 K (kcal/mol): -1928.0433653151
Atomization enthalpy at 298.15 K (kcal/mol): -1939.305269338
Atomization free energy at 298.15 K (kcal/mol): -1776.217562765