Molecule SMILES: O=CC1C2CC=CCN12
Rotational constants A, B, C (GHz): 2.62339, 1.34667, 1.31196
Dipole moment mu (Debye): 3.2635
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1077.3401
Zero-point vibrational energy (Hartree): 0.148547
Internal energy at 0 K (Hartree): -401.93421
Internal energy at 298.15 K (Hartree): -401.926386
Enthalpy at 298.15 K (Hartree): -401.925442
Free energy at 298.15 K (Hartree): -401.966755
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -1792.1086006811
Atomization energy at 298.15 K (kcal/mol): -1803.19731222
Atomization enthalpy at 298.15 K (kcal/mol): -1813.273224233
Atomization free energy at 298.15 K (kcal/mol): -1669.653356876