Molecule SMILES: COC(C)CCN1CC1
Rotational constants A, B, C (GHz): 3.35236, 0.7102, 0.63934
Dipole moment mu (Debye): 1.1733
Isotropic polarizability alpha (Bohr^3): 87.42
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1863.5585
Zero-point vibrational energy (Hartree): 0.215244
Internal energy at 0 K (Hartree): -405.509786
Internal energy at 298.15 K (Hartree): -405.498901
Enthalpy at 298.15 K (Hartree): -405.497957
Free energy at 298.15 K (Hartree): -405.547004
Heat capacity at 298.15 K (cal/mol K): 38.805
Atomization energy at 0 K (kcal/mol): -2152.2598611231
Atomization energy at 298.15 K (kcal/mol): -2166.759084077
Atomization enthalpy at 298.15 K (kcal/mol): -2180.39297212
Atomization free energy at 298.15 K (kcal/mol): -1992.6240815591