Molecule SMILES: OCC1N2CCC12CO
Rotational constants A, B, C (GHz): 3.36276, 1.03972, 0.93582
Dipole moment mu (Debye): 1.0499
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1307.3983
Zero-point vibrational energy (Hartree): 0.170926
Internal energy at 0 K (Hartree): -440.223914
Internal energy at 298.15 K (Hartree): -440.214695
Enthalpy at 298.15 K (Hartree): -440.213751
Free energy at 298.15 K (Hartree): -440.258224
Heat capacity at 298.15 K (cal/mol K): 34.398
Atomization energy at 0 K (kcal/mol): -1836.88199534
Atomization energy at 298.15 K (kcal/mol): -1848.871809803
Atomization enthalpy at 298.15 K (kcal/mol): -1860.133713826
Atomization free energy at 298.15 K (kcal/mol): -1701.907319476