Molecule SMILES: COC(C)CN1CC1C
Rotational constants A, B, C (GHz): 2.85428, 0.86195, 0.71819
Dipole moment mu (Debye): 1.242
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1678.2765
Zero-point vibrational energy (Hartree): 0.214749
Internal energy at 0 K (Hartree): -405.509929
Internal energy at 298.15 K (Hartree): -405.498902
Enthalpy at 298.15 K (Hartree): -405.497958
Free energy at 298.15 K (Hartree): -405.546832
Heat capacity at 298.15 K (cal/mol K): 39.594
Atomization energy at 0 K (kcal/mol): -2152.3495949101
Atomization energy at 298.15 K (kcal/mol): -2166.759711586
Atomization enthalpy at 298.15 K (kcal/mol): -2180.393599629
Atomization free energy at 298.15 K (kcal/mol): -1992.5161500111