Molecule SMILES: c1cnn2c1CCC2=O
Rotational constants A, B, C (GHz): 3.09367, 1.81027, 1.15828
Dipole moment mu (Debye): 4.8741
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 988.8007
Zero-point vibrational energy (Hartree): 0.116163
Internal energy at 0 K (Hartree): -416.870451
Internal energy at 298.15 K (Hartree): -416.863769
Enthalpy at 298.15 K (Hartree): -416.862825
Free energy at 298.15 K (Hartree): -416.901971
Heat capacity at 298.15 K (cal/mol K): 25.433
Atomization energy at 0 K (kcal/mol): -1603.8377029201
Atomization energy at 298.15 K (kcal/mol): -1612.9767439961
Atomization enthalpy at 298.15 K (kcal/mol): -1621.273667994
Atomization free energy at 298.15 K (kcal/mol): -1500.4875981291