Molecule SMILES: CC1(O)CC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.70829, 1.42696, 1.1508
Dipole moment mu (Debye): 4.1602
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1109.6505
Zero-point vibrational energy (Hartree): 0.147496
Internal energy at 0 K (Hartree): -439.138344
Internal energy at 298.15 K (Hartree): -439.129649
Enthalpy at 298.15 K (Hartree): -439.128704
Free energy at 298.15 K (Hartree): -439.171337
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -1783.5286701241
Atomization energy at 298.15 K (kcal/mol): -1794.070193815
Atomization enthalpy at 298.15 K (kcal/mol): -1804.1454783191
Atomization free energy at 298.15 K (kcal/mol): -1661.0985266791