Molecule SMILES: Cn1c(=O)n2c(n1)CC2
Rotational constants A, B, C (GHz): 3.40839, 1.52555, 1.07547
Dipole moment mu (Debye): 3.5524
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1083.9344
Zero-point vibrational energy (Hartree): 0.125896
Internal energy at 0 K (Hartree): -434.073099
Internal energy at 298.15 K (Hartree): -434.065002
Enthalpy at 298.15 K (Hartree): -434.064058
Free energy at 298.15 K (Hartree): -434.107784
Heat capacity at 298.15 K (cal/mol K): 28.468
Atomization energy at 0 K (kcal/mol): -1582.054355494
Atomization energy at 298.15 K (kcal/mol): -1591.19339657
Atomization enthalpy at 298.15 K (kcal/mol): -1600.083316573
Atomization free energy at 298.15 K (kcal/mol): -1473.696728883