Molecule SMILES: OCC12C3C4CC1C4N23
Rotational constants A, B, C (GHz): 3.71334, 1.43765, 1.34329
Dipole moment mu (Debye): 2.144
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1002.0095
Zero-point vibrational energy (Hartree): 0.149417
Internal energy at 0 K (Hartree): -401.859064
Internal energy at 298.15 K (Hartree): -401.852052
Enthalpy at 298.15 K (Hartree): -401.851108
Free energy at 298.15 K (Hartree): -401.890656
Heat capacity at 298.15 K (cal/mol K): 28.236
Atomization energy at 0 K (kcal/mol): -1744.9538093671
Atomization energy at 298.15 K (kcal/mol): -1756.5520582141
Atomization enthalpy at 298.15 K (kcal/mol): -1766.627970227
Atomization free energy at 298.15 K (kcal/mol): -1621.900549485