Molecule SMILES: OCC12CN1C(=O)C2
Rotational constants A, B, C (GHz): 5.21663, 1.36358, 1.23481
Dipole moment mu (Debye): 3.5881
Isotropic polarizability alpha (Bohr^3): 61.63
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 962.4948
Zero-point vibrational energy (Hartree): 0.118244
Internal energy at 0 K (Hartree): -399.771436
Internal energy at 298.15 K (Hartree): -399.763968
Enthalpy at 298.15 K (Hartree): -399.763024
Free energy at 298.15 K (Hartree): -399.803484
Heat capacity at 298.15 K (cal/mol K): 27.504
Atomization energy at 0 K (kcal/mol): -1457.481268814
Atomization energy at 298.15 K (kcal/mol): -1466.126460307
Atomization enthalpy at 298.15 K (kcal/mol): -1474.424011814
Atomization free energy at 298.15 K (kcal/mol): -1356.9562095411