Molecule SMILES: CC1(COC1)N(C)C=O
Rotational constants A, B, C (GHz): 2.84471, 1.12256, 1.0459
Dipole moment mu (Debye): 2.7585
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1244.9191
Zero-point vibrational energy (Hartree): 0.169457
Internal energy at 0 K (Hartree): -440.282154
Internal energy at 298.15 K (Hartree): -440.27252
Enthalpy at 298.15 K (Hartree): -440.271576
Free energy at 298.15 K (Hartree): -440.316817
Heat capacity at 298.15 K (cal/mol K): 34.741
Atomization energy at 0 K (kcal/mol): -1873.4281195
Atomization energy at 298.15 K (kcal/mol): -1885.157517728
Atomization enthalpy at 298.15 K (kcal/mol): -1896.419421751
Atomization free energy at 298.15 K (kcal/mol): -1738.674954313