Molecule SMILES: CC(=O)C(=O)NC1CC1
Rotational constants A, B, C (GHz): 3.89364, 0.86631, 0.75476
Dipole moment mu (Debye): 1.421
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1525.9748
Zero-point vibrational energy (Hartree): 0.145575
Internal energy at 0 K (Hartree): -439.12178
Internal energy at 298.15 K (Hartree): -439.112042
Enthalpy at 298.15 K (Hartree): -439.111098
Free energy at 298.15 K (Hartree): -439.158591
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -1773.1346110481
Atomization energy at 298.15 K (kcal/mol): -1783.021642852
Atomization enthalpy at 298.15 K (kcal/mol): -1793.0975548651
Atomization free energy at 298.15 K (kcal/mol): -1653.1002969651