Molecule SMILES: OCC1N2CC2C11CO1
Rotational constants A, B, C (GHz): 2.61751, 1.4041, 1.07629
Dipole moment mu (Debye): 2.8513
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1139.2502
Zero-point vibrational energy (Hartree): 0.147078
Internal energy at 0 K (Hartree): -438.998707
Internal energy at 298.15 K (Hartree): -438.990488
Enthalpy at 298.15 K (Hartree): -438.989544
Free energy at 298.15 K (Hartree): -439.031688
Heat capacity at 298.15 K (cal/mol K): 31.289
Atomization energy at 0 K (kcal/mol): -1695.9051958911
Atomization energy at 298.15 K (kcal/mol): -1706.745413866
Atomization enthalpy at 298.15 K (kcal/mol): -1716.821325879
Atomization free energy at 298.15 K (kcal/mol): -1573.467522338