Molecule SMILES: CC1OC1C1NC1(C)C
Rotational constants A, B, C (GHz): 3.16825, 0.94191, 0.8648
Dipole moment mu (Debye): 1.7241
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1478.5174
Zero-point vibrational energy (Hartree): 0.191871
Internal energy at 0 K (Hartree): -404.314317
Internal energy at 298.15 K (Hartree): -404.304123
Enthalpy at 298.15 K (Hartree): -404.303179
Free energy at 298.15 K (Hartree): -404.34993
Heat capacity at 298.15 K (cal/mol K): 37.613
Atomization energy at 0 K (kcal/mol): -2029.9439243161
Atomization energy at 298.15 K (kcal/mol): -2043.099650501
Atomization enthalpy at 298.15 K (kcal/mol): -2055.547546534
Atomization free energy at 298.15 K (kcal/mol): -1882.671954579