Molecule SMILES: OCC(O)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.95265, 1.03508, 0.85755
Dipole moment mu (Debye): 3.4674
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1358.0952
Zero-point vibrational energy (Hartree): 0.146526
Internal energy at 0 K (Hartree): -476.210586
Internal energy at 298.15 K (Hartree): -476.201229
Enthalpy at 298.15 K (Hartree): -476.200285
Free energy at 298.15 K (Hartree): -476.24554
Heat capacity at 298.15 K (cal/mol K): 33.571
Atomization energy at 0 K (kcal/mol): -1692.1853225391
Atomization energy at 298.15 K (kcal/mol): -1702.310807763
Atomization enthalpy at 298.15 K (kcal/mol): -1712.386719776
Atomization free energy at 298.15 K (kcal/mol): -1570.729700571