Molecule SMILES: C1C2N1C1CC22OCC12
Rotational constants A, B, C (GHz): 3.84364, 1.67045, 1.53025
Dipole moment mu (Debye): 1.0139
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 906.6556
Zero-point vibrational energy (Hartree): 0.150341
Internal energy at 0 K (Hartree): -401.819139
Internal energy at 298.15 K (Hartree): -401.813037
Enthalpy at 298.15 K (Hartree): -401.812093
Free energy at 298.15 K (Hartree): -401.8491
Heat capacity at 298.15 K (cal/mol K): 26.947
Atomization energy at 0 K (kcal/mol): -1719.900512542
Atomization energy at 298.15 K (kcal/mol): -1732.0697945791
Atomization enthalpy at 298.15 K (kcal/mol): -1742.145706592
Atomization free energy at 298.15 K (kcal/mol): -1595.8237854811