Molecule SMILES: CCC(C)(O)CN1CC1
Rotational constants A, B, C (GHz): 3.58733, 0.86808, 0.86024
Dipole moment mu (Debye): 2.023
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1525.282
Zero-point vibrational energy (Hartree): 0.214799
Internal energy at 0 K (Hartree): -405.521411
Internal energy at 298.15 K (Hartree): -405.510625
Enthalpy at 298.15 K (Hartree): -405.50968
Free energy at 298.15 K (Hartree): -405.55708
Heat capacity at 298.15 K (cal/mol K): 40.282
Atomization energy at 0 K (kcal/mol): -2159.5546532481
Atomization energy at 298.15 K (kcal/mol): -2174.115999593
Atomization enthalpy at 298.15 K (kcal/mol): -2187.749260127
Atomization free energy at 298.15 K (kcal/mol): -1998.946862243