Molecule SMILES: c1c(=O)cnn2c1CC2
Rotational constants A, B, C (GHz): 4.14911, 1.38789, 1.05397
Dipole moment mu (Debye): 6.1058
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1071.268
Zero-point vibrational energy (Hartree): 0.115278
Internal energy at 0 K (Hartree): -416.817196
Internal energy at 298.15 K (Hartree): -416.810353
Enthalpy at 298.15 K (Hartree): -416.809409
Free energy at 298.15 K (Hartree): -416.848611
Heat capacity at 298.15 K (cal/mol K): 26.219
Atomization energy at 0 K (kcal/mol): -1570.419711125
Atomization energy at 298.15 K (kcal/mol): -1579.4577232521
Atomization enthalpy at 298.15 K (kcal/mol): -1587.75464725
Atomization free energy at 298.15 K (kcal/mol): -1467.0037178891