Molecule SMILES: CCC(COC)NC=O
Rotational constants A, B, C (GHz): 2.22719, 0.98044, 0.76047
Dipole moment mu (Debye): 3.9223
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1583.2648
Zero-point vibrational energy (Hartree): 0.192312
Internal energy at 0 K (Hartree): -441.507994
Internal energy at 298.15 K (Hartree): -441.496952
Enthalpy at 298.15 K (Hartree): -441.496007
Free energy at 298.15 K (Hartree): -441.545431
Heat capacity at 298.15 K (cal/mol K): 38.087
Atomization energy at 0 K (kcal/mol): -2014.8021321461
Atomization energy at 298.15 K (kcal/mol): -2027.4251031901
Atomization enthalpy at 298.15 K (kcal/mol): -2039.8723717141
Atomization free energy at 298.15 K (kcal/mol): -1868.418715153