Molecule SMILES: CCC(C)OCC1CN1
Rotational constants A, B, C (GHz): 2.94299, 0.76924, 0.66943
Dipole moment mu (Debye): 2.4734
Isotropic polarizability alpha (Bohr^3): 87.27
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1798.4492
Zero-point vibrational energy (Hartree): 0.215771
Internal energy at 0 K (Hartree): -405.520156
Internal energy at 298.15 K (Hartree): -405.509331
Enthalpy at 298.15 K (Hartree): -405.508387
Free energy at 298.15 K (Hartree): -405.557293
Heat capacity at 298.15 K (cal/mol K): 38.878
Atomization energy at 0 K (kcal/mol): -2158.7671294531
Atomization energy at 298.15 K (kcal/mol): -2173.304002947
Atomization enthalpy at 298.15 K (kcal/mol): -2186.93789099
Atomization free energy at 298.15 K (kcal/mol): -1999.08052166