Molecule SMILES: CC1N(C=O)C(C)C1=O
Rotational constants A, B, C (GHz): 2.30412, 1.37626, 0.99803
Dipole moment mu (Debye): 2.1848
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1216.2835
Zero-point vibrational energy (Hartree): 0.145141
Internal energy at 0 K (Hartree): -439.120221
Internal energy at 298.15 K (Hartree): -439.11064
Enthalpy at 298.15 K (Hartree): -439.109696
Free energy at 298.15 K (Hartree): -439.155127
Heat capacity at 298.15 K (cal/mol K): 33.636
Atomization energy at 0 K (kcal/mol): -1772.1563245171
Atomization energy at 298.15 K (kcal/mol): -1782.141875234
Atomization enthalpy at 298.15 K (kcal/mol): -1792.217787247
Atomization free energy at 298.15 K (kcal/mol): -1650.926605789