Molecule SMILES: CC(C)C(O)CN1CC1
Rotational constants A, B, C (GHz): 3.39552, 0.85303, 0.71928
Dipole moment mu (Debye): 2.1387
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1658.4532
Zero-point vibrational energy (Hartree): 0.215363
Internal energy at 0 K (Hartree): -405.517445
Internal energy at 298.15 K (Hartree): -405.506702
Enthalpy at 298.15 K (Hartree): -405.505758
Free energy at 298.15 K (Hartree): -405.553507
Heat capacity at 298.15 K (cal/mol K): 39.774
Atomization energy at 0 K (kcal/mol): -2157.0659525541
Atomization energy at 298.15 K (kcal/mol): -2171.6542817861
Atomization enthalpy at 298.15 K (kcal/mol): -2185.288169829
Atomization free energy at 298.15 K (kcal/mol): -1996.7047725861