Molecule SMILES: CCC12NC1C1OCC21
Rotational constants A, B, C (GHz): 3.42242, 1.28214, 1.14007
Dipole moment mu (Debye): 3.2544
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1154.0499
Zero-point vibrational energy (Hartree): 0.171501
Internal energy at 0 K (Hartree): -403.071405
Internal energy at 298.15 K (Hartree): -403.063349
Enthalpy at 298.15 K (Hartree): -403.062405
Free energy at 298.15 K (Hartree): -403.104047
Heat capacity at 298.15 K (cal/mol K): 31.544
Atomization energy at 0 K (kcal/mol): -1877.8570780221
Atomization energy at 298.15 K (kcal/mol): -1890.5773129611
Atomization enthalpy at 298.15 K (kcal/mol): -1901.839216984
Atomization free energy at 298.15 K (kcal/mol): -1742.091740818