Molecule SMILES: CCC(C)N1CC1CO
Rotational constants A, B, C (GHz): 2.24876, 1.11838, 0.98609
Dipole moment mu (Debye): 2.1979
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1399.1877
Zero-point vibrational energy (Hartree): 0.215376
Internal energy at 0 K (Hartree): -405.514946
Internal energy at 298.15 K (Hartree): -405.504053
Enthalpy at 298.15 K (Hartree): -405.503108
Free energy at 298.15 K (Hartree): -405.551013
Heat capacity at 298.15 K (cal/mol K): 39.961
Atomization energy at 0 K (kcal/mol): -2155.497807563
Atomization energy at 298.15 K (kcal/mol): -2169.9920104451
Atomization enthalpy at 298.15 K (kcal/mol): -2183.625270979
Atomization free energy at 298.15 K (kcal/mol): -1995.13976514