Molecule SMILES: OC1C2OC1C2N1CC1
Rotational constants A, B, C (GHz): 3.76983, 1.17949, 1.03377
Dipole moment mu (Debye): 2.0683
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1172.6243
Zero-point vibrational energy (Hartree): 0.14756
Internal energy at 0 K (Hartree): -438.965946
Internal energy at 298.15 K (Hartree): -438.958283
Enthalpy at 298.15 K (Hartree): -438.957339
Free energy at 298.15 K (Hartree): -438.998422
Heat capacity at 298.15 K (cal/mol K): 30.073
Atomization energy at 0 K (kcal/mol): -1675.347373542
Atomization energy at 298.15 K (kcal/mol): -1686.536486521
Atomization enthalpy at 298.15 K (kcal/mol): -1696.612398534
Atomization free energy at 298.15 K (kcal/mol): -1552.5928079441