Molecule SMILES: CC(C=O)C1C(C)N1C
Rotational constants A, B, C (GHz): 2.19465, 1.25631, 0.95702
Dipole moment mu (Debye): 2.7103
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1334.1179
Zero-point vibrational energy (Hartree): 0.190907
Internal energy at 0 K (Hartree): -404.326848
Internal energy at 298.15 K (Hartree): -404.316017
Enthalpy at 298.15 K (Hartree): -404.315073
Free energy at 298.15 K (Hartree): -404.363373
Heat capacity at 298.15 K (cal/mol K): 38.31
Atomization energy at 0 K (kcal/mol): -2037.8072395951
Atomization energy at 298.15 K (kcal/mol): -2050.563242547
Atomization enthalpy at 298.15 K (kcal/mol): -2063.01113858
Atomization free energy at 298.15 K (kcal/mol): -1891.1075580661