Molecule SMILES: ON=C1CN2CC=CC12
Rotational constants A, B, C (GHz): 4.09411, 1.1623, 1.01698
Dipole moment mu (Debye): 1.2118
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1168.7187
Zero-point vibrational energy (Hartree): 0.136779
Internal energy at 0 K (Hartree): -417.94082
Internal energy at 298.15 K (Hartree): -417.933216
Enthalpy at 298.15 K (Hartree): -417.932272
Free energy at 298.15 K (Hartree): -417.973089
Heat capacity at 298.15 K (cal/mol K): 29.391
Atomization energy at 0 K (kcal/mol): -1647.652263827
Atomization energy at 298.15 K (kcal/mol): -1657.989847093
Atomization enthalpy at 298.15 K (kcal/mol): -1667.472763101
Atomization free energy at 298.15 K (kcal/mol): -1531.401201505