Molecule SMILES: CC(C)NC=O
Rotational constants A, B, C (GHz): 6.05601, 2.21302, 1.97997
Dipole moment mu (Debye): 3.6603
Isotropic polarizability alpha (Bohr^3): 54.8
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 684.3066
Zero-point vibrational energy (Hartree): 0.130467
Internal energy at 0 K (Hartree): -287.72789
Internal energy at 298.15 K (Hartree): -287.72048
Enthalpy at 298.15 K (Hartree): -287.719536
Free energy at 298.15 K (Hartree): -287.760264
Heat capacity at 298.15 K (cal/mol K): 25.451
Atomization energy at 0 K (kcal/mol): -1374.185096645
Atomization energy at 298.15 K (kcal/mol): -1382.866056151
Atomization enthalpy at 298.15 K (kcal/mol): -1391.164862676
Atomization free energy at 298.15 K (kcal/mol): -1279.003904016