Molecule SMILES: CC(CCO)C1CN1C
Rotational constants A, B, C (GHz): 2.54983, 0.86703, 0.7045
Dipole moment mu (Debye): 2.5274
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1678.0295
Zero-point vibrational energy (Hartree): 0.215394
Internal energy at 0 K (Hartree): -405.510819
Internal energy at 298.15 K (Hartree): -405.4998
Enthalpy at 298.15 K (Hartree): -405.498856
Free energy at 298.15 K (Hartree): -405.547478
Heat capacity at 298.15 K (cal/mol K): 39.879
Atomization energy at 0 K (kcal/mol): -2152.9080779201
Atomization energy at 298.15 K (kcal/mol): -2167.323214668
Atomization enthalpy at 298.15 K (kcal/mol): -2180.957102711
Atomization free energy at 298.15 K (kcal/mol): -1992.921520825