Molecule SMILES: OCC1C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.26904, 1.34547, 1.2371
Dipole moment mu (Debye): 1.9568
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1086.352
Zero-point vibrational energy (Hartree): 0.172993
Internal energy at 0 K (Hartree): -403.072357
Internal energy at 298.15 K (Hartree): -403.064717
Enthalpy at 298.15 K (Hartree): -403.063773
Free energy at 298.15 K (Hartree): -403.104641
Heat capacity at 298.15 K (cal/mol K): 30.316
Atomization energy at 0 K (kcal/mol): -1878.4544665901
Atomization energy at 298.15 K (kcal/mol): -1891.435745273
Atomization enthalpy at 298.15 K (kcal/mol): -1902.697649296
Atomization free energy at 298.15 K (kcal/mol): -1742.4644811641