Molecule SMILES: Cc1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 7.33338, 2.15928, 1.68567
Dipole moment mu (Debye): 3.2974
Isotropic polarizability alpha (Bohr^3): 51.95
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 694.1501
Zero-point vibrational energy (Hartree): 0.09183
Internal energy at 0 K (Hartree): -356.748545
Internal energy at 298.15 K (Hartree): -356.742198
Enthalpy at 298.15 K (Hartree): -356.741254
Free energy at 298.15 K (Hartree): -356.77862
Heat capacity at 298.15 K (cal/mol K): 22.808
Atomization energy at 0 K (kcal/mol): -1186.432521318
Atomization energy at 298.15 K (kcal/mol): -1193.11423715
Atomization enthalpy at 298.15 K (kcal/mol): -1199.633428151
Atomization free energy at 298.15 K (kcal/mol): -1106.807276799