Molecule SMILES: OCC12CCC(O)C1N2
Rotational constants A, B, C (GHz): 3.79473, 1.06728, 0.9487
Dipole moment mu (Debye): 2.9319
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1271.7117
Zero-point vibrational energy (Hartree): 0.172094
Internal energy at 0 K (Hartree): -440.26566
Internal energy at 298.15 K (Hartree): -440.256849
Enthalpy at 298.15 K (Hartree): -440.255905
Free energy at 298.15 K (Hartree): -440.299284
Heat capacity at 298.15 K (cal/mol K): 33.73
Atomization energy at 0 K (kcal/mol): -1863.0779860541
Atomization energy at 298.15 K (kcal/mol): -1875.323824189
Atomization enthalpy at 298.15 K (kcal/mol): -1886.585728212
Atomization free energy at 298.15 K (kcal/mol): -1727.672839016