Molecule SMILES: c1cnn2c1C(=O)CC2
Rotational constants A, B, C (GHz): 3.2482, 1.69227, 1.12821
Dipole moment mu (Debye): 1.9306
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1006.2064
Zero-point vibrational energy (Hartree): 0.116352
Internal energy at 0 K (Hartree): -416.860889
Internal energy at 298.15 K (Hartree): -416.854179
Enthalpy at 298.15 K (Hartree): -416.853235
Free energy at 298.15 K (Hartree): -416.892446
Heat capacity at 298.15 K (cal/mol K): 25.411
Atomization energy at 0 K (kcal/mol): -1597.837461862
Atomization energy at 298.15 K (kcal/mol): -1606.958932686
Atomization enthalpy at 298.15 K (kcal/mol): -1615.255856684
Atomization free energy at 298.15 K (kcal/mol): -1494.510574904