Molecule SMILES: CC1NC(C)(C)C1=O
Rotational constants A, B, C (GHz): 2.93487, 1.69807, 1.47529
Dipole moment mu (Debye): 2.4935
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 982.458
Zero-point vibrational energy (Hartree): 0.163141
Internal energy at 0 K (Hartree): -365.072619
Internal energy at 298.15 K (Hartree): -365.063483
Enthalpy at 298.15 K (Hartree): -365.062539
Free energy at 298.15 K (Hartree): -365.105968
Heat capacity at 298.15 K (cal/mol K): 33.408
Atomization energy at 0 K (kcal/mol): -1782.466924896
Atomization energy at 298.15 K (kcal/mol): -1793.6202698621
Atomization enthalpy at 298.15 K (kcal/mol): -1804.289805389
Atomization free energy at 298.15 K (kcal/mol): -1656.27235496