Molecule SMILES: CC(CCO)CN1CC1
Rotational constants A, B, C (GHz): 3.98399, 0.62531, 0.58991
Dipole moment mu (Debye): 0.9925
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1960.275
Zero-point vibrational energy (Hartree): 0.215918
Internal energy at 0 K (Hartree): -405.51269
Internal energy at 298.15 K (Hartree): -405.50186
Enthalpy at 298.15 K (Hartree): -405.500916
Free energy at 298.15 K (Hartree): -405.549363
Heat capacity at 298.15 K (cal/mol K): 39.067
Atomization energy at 0 K (kcal/mol): -2154.0821472591
Atomization energy at 298.15 K (kcal/mol): -2168.6158832081
Atomization enthalpy at 298.15 K (kcal/mol): -2182.249771251
Atomization free energy at 298.15 K (kcal/mol): -1994.1043752901