Molecule SMILES: O=C1CN2CC=CC12
Rotational constants A, B, C (GHz): 4.34269, 1.96815, 1.55274
Dipole moment mu (Debye): 2.5435
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 807.4034
Zero-point vibrational energy (Hartree): 0.120075
Internal energy at 0 K (Hartree): -362.658472
Internal energy at 298.15 K (Hartree): -362.652169
Enthalpy at 298.15 K (Hartree): -362.651225
Free energy at 298.15 K (Hartree): -362.689025
Heat capacity at 298.15 K (cal/mol K): 24.381
Atomization energy at 0 K (kcal/mol): -1523.271194901
Atomization energy at 298.15 K (kcal/mol): -1532.6480618881
Atomization enthalpy at 298.15 K (kcal/mol): -1540.945613395
Atomization free energy at 298.15 K (kcal/mol): -1422.0640333451