Molecule SMILES: CC1(C)NC1(C)CCO
Rotational constants A, B, C (GHz): 2.39531, 1.19884, 0.96955
Dipole moment mu (Debye): 2.0193
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1364.7423
Zero-point vibrational energy (Hartree): 0.215085
Internal energy at 0 K (Hartree): -405.530856
Internal energy at 298.15 K (Hartree): -405.519775
Enthalpy at 298.15 K (Hartree): -405.518831
Free energy at 298.15 K (Hartree): -405.566929
Heat capacity at 298.15 K (cal/mol K): 41.205
Atomization energy at 0 K (kcal/mol): -2165.4814757531
Atomization energy at 298.15 K (kcal/mol): -2179.857706943
Atomization enthalpy at 298.15 K (kcal/mol): -2193.491594986
Atomization free energy at 298.15 K (kcal/mol): -2005.1271983841