Molecule SMILES: OCC12CN3CC1CC23
Rotational constants A, B, C (GHz): 3.0083, 1.495, 1.35486
Dipole moment mu (Debye): 2.5009
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1035.4731
Zero-point vibrational energy (Hartree): 0.173312
Internal energy at 0 K (Hartree): -403.080422
Internal energy at 298.15 K (Hartree): -403.072914
Enthalpy at 298.15 K (Hartree): -403.07197
Free energy at 298.15 K (Hartree): -403.112415
Heat capacity at 298.15 K (cal/mol K): 30.311
Atomization energy at 0 K (kcal/mol): -1883.515326675
Atomization energy at 298.15 K (kcal/mol): -1896.5794365461
Atomization enthalpy at 298.15 K (kcal/mol): -1907.841340569
Atomization free energy at 298.15 K (kcal/mol): -1747.34273613