Molecule SMILES: OCC(O)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.24766, 0.93314, 0.76428
Dipole moment mu (Debye): 2.6461
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1475.1932
Zero-point vibrational energy (Hartree): 0.169253
Internal energy at 0 K (Hartree): -477.374336
Internal energy at 298.15 K (Hartree): -477.364018
Enthalpy at 298.15 K (Hartree): -477.363074
Free energy at 298.15 K (Hartree): -477.410239
Heat capacity at 298.15 K (cal/mol K): 37.138
Atomization energy at 0 K (kcal/mol): -1794.5973013751
Atomization energy at 298.15 K (kcal/mol): -1805.896855938
Atomization enthalpy at 298.15 K (kcal/mol): -1817.158759961
Atomization free energy at 298.15 K (kcal/mol): -1660.366223676