Molecule SMILES: c1[nH]c(=O)n(n1)C2CC2
Rotational constants A, B, C (GHz): 3.24022, 1.39099, 1.05541
Dipole moment mu (Debye): 2.6407
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1112.562
Zero-point vibrational energy (Hartree): 0.126337
Internal energy at 0 K (Hartree): -434.091416
Internal energy at 298.15 K (Hartree): -434.083785
Enthalpy at 298.15 K (Hartree): -434.082841
Free energy at 298.15 K (Hartree): -434.124273
Heat capacity at 298.15 K (cal/mol K): 28.604
Atomization energy at 0 K (kcal/mol): -1593.548437847
Atomization energy at 298.15 K (kcal/mol): -1602.979898117
Atomization enthalpy at 298.15 K (kcal/mol): -1611.86981812
Atomization free energy at 298.15 K (kcal/mol): -1484.0437247841