Molecule SMILES: CCC(OC)C1(C)CN1
Rotational constants A, B, C (GHz): 2.06573, 1.30866, 0.96399
Dipole moment mu (Debye): 2.3106
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1374.7723
Zero-point vibrational energy (Hartree): 0.215449
Internal energy at 0 K (Hartree): -405.519813
Internal energy at 298.15 K (Hartree): -405.508856
Enthalpy at 298.15 K (Hartree): -405.507912
Free energy at 298.15 K (Hartree): -405.556191
Heat capacity at 298.15 K (cal/mol K): 39.881
Atomization energy at 0 K (kcal/mol): -2158.5518938661
Atomization energy at 298.15 K (kcal/mol): -2173.005936172
Atomization enthalpy at 298.15 K (kcal/mol): -2186.639824215
Atomization free energy at 298.15 K (kcal/mol): -1998.389006742