Molecule SMILES: OCC1(O)C2C3CC1N23
Rotational constants A, B, C (GHz): 3.20837, 1.47466, 1.26902
Dipole moment mu (Debye): 3.9663
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1024.9349
Zero-point vibrational energy (Hartree): 0.148037
Internal energy at 0 K (Hartree): -439.009331
Internal energy at 298.15 K (Hartree): -439.001499
Enthalpy at 298.15 K (Hartree): -439.000555
Free energy at 298.15 K (Hartree): -439.041457
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1702.571851507
Atomization energy at 298.15 K (kcal/mol): -1713.6549154651
Atomization enthalpy at 298.15 K (kcal/mol): -1723.730827478
Atomization free energy at 298.15 K (kcal/mol): -1579.597657759