Molecule SMILES: OCC1(CN1)C1(O)CC1
Rotational constants A, B, C (GHz): 2.6975, 1.26687, 1.11796
Dipole moment mu (Debye): 1.962
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1181.3995
Zero-point vibrational energy (Hartree): 0.169757
Internal energy at 0 K (Hartree): -440.233271
Internal energy at 298.15 K (Hartree): -440.223751
Enthalpy at 298.15 K (Hartree): -440.222807
Free energy at 298.15 K (Hartree): -440.267381
Heat capacity at 298.15 K (cal/mol K): 36.093
Atomization energy at 0 K (kcal/mol): -1842.753597053
Atomization energy at 298.15 K (kcal/mol): -1854.554531307
Atomization enthalpy at 298.15 K (kcal/mol): -1865.81643533
Atomization free energy at 298.15 K (kcal/mol): -1707.6534193891