Molecule SMILES: OCC12CN1C(=O)CC2
Rotational constants A, B, C (GHz): 3.756, 1.13247, 0.99976
Dipole moment mu (Debye): 3.4465
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1196.1559
Zero-point vibrational energy (Hartree): 0.147775
Internal energy at 0 K (Hartree): -439.089501
Internal energy at 298.15 K (Hartree): -439.081053
Enthalpy at 298.15 K (Hartree): -439.080109
Free energy at 298.15 K (Hartree): -439.123105
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1752.879248037
Atomization energy at 298.15 K (kcal/mol): -1763.575766451
Atomization enthalpy at 298.15 K (kcal/mol): -1773.651678464
Atomization free energy at 298.15 K (kcal/mol): -1630.8325125911