Molecule SMILES: CC(OCCO)C1CN1
Rotational constants A, B, C (GHz): 2.28606, 1.07295, 0.80421
Dipole moment mu (Debye): 2.4984
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1485.4808
Zero-point vibrational energy (Hartree): 0.192969
Internal energy at 0 K (Hartree): -441.44385
Internal energy at 298.15 K (Hartree): -441.433446
Enthalpy at 298.15 K (Hartree): -441.432502
Free energy at 298.15 K (Hartree): -441.480684
Heat capacity at 298.15 K (cal/mol K): 37.225
Atomization energy at 0 K (kcal/mol): -1974.5511948501
Atomization energy at 298.15 K (kcal/mol): -1987.574516636
Atomization enthalpy at 298.15 K (kcal/mol): -2000.022412669
Atomization free energy at 298.15 K (kcal/mol): -1827.7893899301