Molecule SMILES: OCC12NC1C1CC21
Rotational constants A, B, C (GHz): 5.11926, 1.55426, 1.43841
Dipole moment mu (Debye): 2.3664
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 902.9757
Zero-point vibrational energy (Hartree): 0.1427
Internal energy at 0 K (Hartree): -363.766589
Internal energy at 298.15 K (Hartree): -363.759493
Enthalpy at 298.15 K (Hartree): -363.758549
Free energy at 298.15 K (Hartree): -363.797669
Heat capacity at 298.15 K (cal/mol K): 28.094
Atomization energy at 0 K (kcal/mol): -1590.77296554
Atomization energy at 298.15 K (kcal/mol): -1601.429323378
Atomization enthalpy at 298.15 K (kcal/mol): -1610.912866895
Atomization free energy at 298.15 K (kcal/mol): -1476.525539455