Molecule SMILES: Cc1[nH]c(=O)n(n1)C
Rotational constants A, B, C (GHz): 3.94623, 1.80384, 1.25752
Dipole moment mu (Debye): 3.066
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 939.5422
Zero-point vibrational energy (Hartree): 0.119694
Internal energy at 0 K (Hartree): -396.038338
Internal energy at 298.15 K (Hartree): -396.030432
Enthalpy at 298.15 K (Hartree): -396.029488
Free energy at 298.15 K (Hartree): -396.070629
Heat capacity at 298.15 K (cal/mol K): 27.979
Atomization energy at 0 K (kcal/mol): -1464.089566093
Atomization energy at 298.15 K (kcal/mol): -1472.459281135
Atomization enthalpy at 298.15 K (kcal/mol): -1480.756832642
Atomization free energy at 298.15 K (kcal/mol): -1363.356801341