Molecule SMILES: O=CCN1C2CC=CC12
Rotational constants A, B, C (GHz): 3.42738, 1.07095, 1.02042
Dipole moment mu (Debye): 3.191
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1225.4322
Zero-point vibrational energy (Hartree): 0.147185
Internal energy at 0 K (Hartree): -401.928784
Internal energy at 298.15 K (Hartree): -401.92071
Enthalpy at 298.15 K (Hartree): -401.919766
Free energy at 298.15 K (Hartree): -401.962495
Heat capacity at 298.15 K (cal/mol K): 30.156
Atomization energy at 0 K (kcal/mol): -1788.703736847
Atomization energy at 298.15 K (kcal/mol): -1799.635571136
Atomization enthalpy at 298.15 K (kcal/mol): -1809.711483149
Atomization free energy at 298.15 K (kcal/mol): -1666.980168536