Molecule SMILES: OCC12NC1C1CCC21
Rotational constants A, B, C (GHz): 4.02354, 1.18337, 1.09913
Dipole moment mu (Debye): 2.2103
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1168.6573
Zero-point vibrational energy (Hartree): 0.172291
Internal energy at 0 K (Hartree): -403.074497
Internal energy at 298.15 K (Hartree): -403.066504
Enthalpy at 298.15 K (Hartree): -403.065559
Free energy at 298.15 K (Hartree): -403.106876
Heat capacity at 298.15 K (cal/mol K): 31.8
Atomization energy at 0 K (kcal/mol): -1879.79733585
Atomization energy at 298.15 K (kcal/mol): -1892.557103856
Atomization enthalpy at 298.15 K (kcal/mol): -1903.81838037
Atomization free energy at 298.15 K (kcal/mol): -1743.866963779