Molecule SMILES: CCC(C)NC(=O)C=O
Rotational constants A, B, C (GHz): 2.18073, 0.96574, 0.90295
Dipole moment mu (Debye): 2.3822
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0745
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1462.7649
Zero-point vibrational energy (Hartree): 0.168514
Internal energy at 0 K (Hartree): -440.335273
Internal energy at 298.15 K (Hartree): -440.324756
Enthalpy at 298.15 K (Hartree): -440.323812
Free energy at 298.15 K (Hartree): -440.372234
Heat capacity at 298.15 K (cal/mol K): 36.795
Atomization energy at 0 K (kcal/mol): -1906.760770071
Atomization energy at 298.15 K (kcal/mol): -1917.936077852
Atomization enthalpy at 298.15 K (kcal/mol): -1929.197981875
Atomization free energy at 298.15 K (kcal/mol): -1773.449620566