Molecule SMILES: OC1CC(O)C1N1CC1
Rotational constants A, B, C (GHz): 2.04277, 1.71688, 1.04764
Dipole moment mu (Debye): 1.6821
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1167.1642
Zero-point vibrational energy (Hartree): 0.170986
Internal energy at 0 K (Hartree): -440.232078
Internal energy at 298.15 K (Hartree): -440.223275
Enthalpy at 298.15 K (Hartree): -440.222331
Free energy at 298.15 K (Hartree): -440.265716
Heat capacity at 298.15 K (cal/mol K): 33.903
Atomization energy at 0 K (kcal/mol): -1842.0049788161
Atomization energy at 298.15 K (kcal/mol): -1854.255837023
Atomization enthalpy at 298.15 K (kcal/mol): -1865.517741046
Atomization free energy at 298.15 K (kcal/mol): -1706.608616904