Molecule SMILES: COCC12CN1C(C)C2
Rotational constants A, B, C (GHz): 4.90862, 0.82139, 0.78071
Dipole moment mu (Debye): 0.9447
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1573.6805
Zero-point vibrational energy (Hartree): 0.193039
Internal energy at 0 K (Hartree): -404.294206
Internal energy at 298.15 K (Hartree): -404.284483
Enthalpy at 298.15 K (Hartree): -404.283539
Free energy at 298.15 K (Hartree): -404.329294
Heat capacity at 298.15 K (cal/mol K): 35.672
Atomization energy at 0 K (kcal/mol): -2017.324090817
Atomization energy at 298.15 K (kcal/mol): -2030.7753737411
Atomization enthalpy at 298.15 K (kcal/mol): -2043.223269774
Atomization free energy at 298.15 K (kcal/mol): -1869.7226788551