Molecule SMILES: CC(=O)NC1CC1C=O
Rotational constants A, B, C (GHz): 2.53523, 1.07163, 0.8843
Dipole moment mu (Debye): 5.7524
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1362.6149
Zero-point vibrational energy (Hartree): 0.145114
Internal energy at 0 K (Hartree): -439.114401
Internal energy at 298.15 K (Hartree): -439.104499
Enthalpy at 298.15 K (Hartree): -439.103554
Free energy at 298.15 K (Hartree): -439.151705
Heat capacity at 298.15 K (cal/mol K): 34.154
Atomization energy at 0 K (kcal/mol): -1768.504222137
Atomization energy at 298.15 K (kcal/mol): -1778.288342465
Atomization enthalpy at 298.15 K (kcal/mol): -1788.363626969
Atomization free energy at 298.15 K (kcal/mol): -1648.779269991