Molecule SMILES: COCC12CC3CN1C23
Rotational constants A, B, C (GHz): 4.81805, 0.98449, 0.92533
Dipole moment mu (Debye): 0.8061
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1339.6433
Zero-point vibrational energy (Hartree): 0.171176
Internal energy at 0 K (Hartree): -403.066414
Internal energy at 298.15 K (Hartree): -403.058103
Enthalpy at 298.15 K (Hartree): -403.057159
Free energy at 298.15 K (Hartree): -403.099858
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -1874.7251806031
Atomization energy at 298.15 K (kcal/mol): -1887.2854007471
Atomization enthalpy at 298.15 K (kcal/mol): -1898.54730477
Atomization free energy at 298.15 K (kcal/mol): -1739.463105617