Molecule SMILES: OCC12CC3CCN1C23
Rotational constants A, B, C (GHz): 3.41581, 1.33456, 1.21433
Dipole moment mu (Debye): 2.1431
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1101.3194
Zero-point vibrational energy (Hartree): 0.173281
Internal energy at 0 K (Hartree): -403.112271
Internal energy at 298.15 K (Hartree): -403.104532
Enthalpy at 298.15 K (Hartree): -403.103588
Free energy at 298.15 K (Hartree): -403.144734
Heat capacity at 298.15 K (cal/mol K): 30.733
Atomization energy at 0 K (kcal/mol): -1903.5008608161
Atomization energy at 298.15 K (kcal/mol): -1916.4200161081
Atomization enthalpy at 298.15 K (kcal/mol): -1927.681920131
Atomization free energy at 298.15 K (kcal/mol): -1767.6231995011