Molecule SMILES: O=CN1CC2CC=CC12
Rotational constants A, B, C (GHz): 3.82689, 1.19098, 1.04051
Dipole moment mu (Debye): 4.5018
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1166.3539
Zero-point vibrational energy (Hartree): 0.14962
Internal energy at 0 K (Hartree): -401.970135
Internal energy at 298.15 K (Hartree): -401.962426
Enthalpy at 298.15 K (Hartree): -401.961482
Free energy at 298.15 K (Hartree): -402.00368
Heat capacity at 298.15 K (cal/mol K): 28.75
Atomization energy at 0 K (kcal/mol): -1814.6518615061
Atomization energy at 298.15 K (kcal/mol): -1825.8127365801
Atomization enthalpy at 298.15 K (kcal/mol): -1835.888648593
Atomization free energy at 298.15 K (kcal/mol): -1692.824126701