Molecule SMILES: COCC(C)N1CC1C
Rotational constants A, B, C (GHz): 2.77853, 1.0293, 0.87123
Dipole moment mu (Debye): 2.0178
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1462.9999
Zero-point vibrational energy (Hartree): 0.21511
Internal energy at 0 K (Hartree): -405.508254
Internal energy at 298.15 K (Hartree): -405.497399
Enthalpy at 298.15 K (Hartree): -405.496455
Free energy at 298.15 K (Hartree): -405.544297
Heat capacity at 298.15 K (cal/mol K): 39.399
Atomization energy at 0 K (kcal/mol): -2151.2985173351
Atomization energy at 298.15 K (kcal/mol): -2165.8165655591
Atomization enthalpy at 298.15 K (kcal/mol): -2179.450453602
Atomization free energy at 298.15 K (kcal/mol): -1990.925414696