Molecule SMILES: c1cn2c(n1)CCC2=O
Rotational constants A, B, C (GHz): 3.15259, 1.77671, 1.15242
Dipole moment mu (Debye): 1.4421
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 989.7891
Zero-point vibrational energy (Hartree): 0.116146
Internal energy at 0 K (Hartree): -416.891339
Internal energy at 298.15 K (Hartree): -416.884634
Enthalpy at 298.15 K (Hartree): -416.88369
Free energy at 298.15 K (Hartree): -416.922858
Heat capacity at 298.15 K (cal/mol K): 25.556
Atomization energy at 0 K (kcal/mol): -1616.9451109121
Atomization energy at 298.15 K (kcal/mol): -1626.069719281
Atomization enthalpy at 298.15 K (kcal/mol): -1634.366643279
Atomization free energy at 298.15 K (kcal/mol): -1513.5943786121