Molecule SMILES: CCn1c(=O)n(nn1)C
Rotational constants A, B, C (GHz): 3.29692, 1.28014, 0.99972
Dipole moment mu (Debye): 0.2688
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1204.5314
Zero-point vibrational energy (Hartree): 0.13604
Internal energy at 0 K (Hartree): -451.337964
Internal energy at 298.15 K (Hartree): -451.32887
Enthalpy at 298.15 K (Hartree): -451.327926
Free energy at 298.15 K (Hartree): -451.373098
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1599.312735521
Atomization energy at 298.15 K (kcal/mol): -1608.714075359
Atomization enthalpy at 298.15 K (kcal/mol): -1618.196991367
Atomization free energy at 298.15 K (kcal/mol): -1484.243272646