Molecule SMILES: CCC(=O)n1cnnn1
Rotational constants A, B, C (GHz): 4.61782, 1.06703, 0.87601
Dipole moment mu (Debye): 3.529
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2986
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1263.1319
Zero-point vibrational energy (Hartree): 0.112204
Internal energy at 0 K (Hartree): -450.135351
Internal energy at 298.15 K (Hartree): -450.127141
Enthalpy at 298.15 K (Hartree): -450.126197
Free energy at 298.15 K (Hartree): -450.169205
Heat capacity at 298.15 K (cal/mol K): 28.467
Atomization energy at 0 K (kcal/mol): -1472.5138744181
Atomization energy at 298.15 K (kcal/mol): -1480.692826724
Atomization enthalpy at 298.15 K (kcal/mol): -1488.989750722
Atomization free energy at 298.15 K (kcal/mol): -1370.012161795