Molecule SMILES: CCC(=O)n1nnnn1
Rotational constants A, B, C (GHz): 4.69186, 1.07846, 0.8864
Dipole moment mu (Debye): 4.2612
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.3112
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1238.3971
Zero-point vibrational energy (Hartree): 0.099453
Internal energy at 0 K (Hartree): -466.152249
Internal energy at 298.15 K (Hartree): -466.144084
Enthalpy at 298.15 K (Hartree): -466.143139
Free energy at 298.15 K (Hartree): -466.186225
Heat capacity at 298.15 K (cal/mol K): 27.803
Atomization energy at 0 K (kcal/mol): -1334.513350156
Atomization energy at 298.15 K (kcal/mol): -1341.8313601141
Atomization enthalpy at 298.15 K (kcal/mol): -1349.5346605981
Atomization free energy at 298.15 K (kcal/mol): -1238.465567598