Molecule SMILES: OCC12CCC1C1CN21
Rotational constants A, B, C (GHz): 2.60106, 1.60497, 1.28938
Dipole moment mu (Debye): 2.6434
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1057.5052
Zero-point vibrational energy (Hartree): 0.172225
Internal energy at 0 K (Hartree): -403.073546
Internal energy at 298.15 K (Hartree): -403.065744
Enthalpy at 298.15 K (Hartree): -403.0648
Free energy at 298.15 K (Hartree): -403.105643
Heat capacity at 298.15 K (cal/mol K): 31.562
Atomization energy at 0 K (kcal/mol): -1879.2005747911
Atomization energy at 298.15 K (kcal/mol): -1892.080197016
Atomization enthalpy at 298.15 K (kcal/mol): -1903.342101039
Atomization free energy at 298.15 K (kcal/mol): -1743.0932451821