Molecule SMILES: OCC1C2CC1N1CC21
Rotational constants A, B, C (GHz): 3.40248, 1.27311, 1.1657
Dipole moment mu (Debye): 2.5908
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1128.561
Zero-point vibrational energy (Hartree): 0.173325
Internal energy at 0 K (Hartree): -403.074582
Internal energy at 298.15 K (Hartree): -403.067006
Enthalpy at 298.15 K (Hartree): -403.066062
Free energy at 298.15 K (Hartree): -403.106734
Heat capacity at 298.15 K (cal/mol K): 30.641
Atomization energy at 0 K (kcal/mol): -1879.8506741151
Atomization energy at 298.15 K (kcal/mol): -1892.872113374
Atomization enthalpy at 298.15 K (kcal/mol): -1904.134017397
Atomization free energy at 298.15 K (kcal/mol): -1743.7778575011