Molecule SMILES: OCC12C3C4CC1N2C34
Rotational constants A, B, C (GHz): 3.8501, 1.45947, 1.3359
Dipole moment mu (Debye): 2.6834
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 994.7089
Zero-point vibrational energy (Hartree): 0.149832
Internal energy at 0 K (Hartree): -401.888899
Internal energy at 298.15 K (Hartree): -401.881995
Enthalpy at 298.15 K (Hartree): -401.881051
Free energy at 298.15 K (Hartree): -401.920116
Heat capacity at 298.15 K (cal/mol K): 28.282
Atomization energy at 0 K (kcal/mol): -1763.675540382
Atomization energy at 298.15 K (kcal/mol): -1775.3415602011
Atomization enthalpy at 298.15 K (kcal/mol): -1785.417472214
Atomization free energy at 298.15 K (kcal/mol): -1640.3869646251