Molecule SMILES: C1C2C3OC4CCN2C134
Rotational constants A, B, C (GHz): 4.3122, 1.07546, 0.90633
Dipole moment mu (Debye): 2.2891
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1265.5837
Zero-point vibrational energy (Hartree): 0.148155
Internal energy at 0 K (Hartree): -401.93281
Internal energy at 298.15 K (Hartree): -401.924899
Enthalpy at 298.15 K (Hartree): -401.923955
Free energy at 298.15 K (Hartree): -401.96576
Heat capacity at 298.15 K (cal/mol K): 29.814
Atomization energy at 0 K (kcal/mol): -1791.2300880811
Atomization energy at 298.15 K (kcal/mol): -1802.264206337
Atomization enthalpy at 298.15 K (kcal/mol): -1812.34011835
Atomization free energy at 298.15 K (kcal/mol): -1669.028985421