Molecule SMILES: OCC1(O)CN2CC12
Rotational constants A, B, C (GHz): 3.966, 1.60501, 1.47624
Dipole moment mu (Debye): 3.7613
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 902.0448
Zero-point vibrational energy (Hartree): 0.141843
Internal energy at 0 K (Hartree): -400.936423
Internal energy at 298.15 K (Hartree): -400.92873
Enthalpy at 298.15 K (Hartree): -400.927786
Free energy at 298.15 K (Hartree): -400.968119
Heat capacity at 298.15 K (cal/mol K): 29.616
Atomization energy at 0 K (kcal/mol): -1560.6694762831
Atomization energy at 298.15 K (kcal/mol): -1570.950583739
Atomization enthalpy at 298.15 K (kcal/mol): -1580.434127256
Atomization free energy at 298.15 K (kcal/mol): -1446.55257207