Molecule SMILES: CC(C)C(O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.5077, 1.16414, 1.05479
Dipole moment mu (Debye): 1.726
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1325.2245
Zero-point vibrational energy (Hartree): 0.215555
Internal energy at 0 K (Hartree): -405.529265
Internal energy at 298.15 K (Hartree): -405.518433
Enthalpy at 298.15 K (Hartree): -405.517489
Free energy at 298.15 K (Hartree): -405.564443
Heat capacity at 298.15 K (cal/mol K): 40.835
Atomization energy at 0 K (kcal/mol): -2164.4831089341
Atomization energy at 298.15 K (kcal/mol): -2179.0155898651
Atomization enthalpy at 298.15 K (kcal/mol): -2192.649477908
Atomization free energy at 298.15 K (kcal/mol): -2003.56721101