Molecule SMILES: CC1C2CCC(=O)N12
Rotational constants A, B, C (GHz): 2.81361, 2.34914, 1.74571
Dipole moment mu (Debye): 3.8489
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 820.695
Zero-point vibrational energy (Hartree): 0.143165
Internal energy at 0 K (Hartree): -363.87754
Internal energy at 298.15 K (Hartree): -363.870251
Enthalpy at 298.15 K (Hartree): -363.869307
Free energy at 298.15 K (Hartree): -363.909235
Heat capacity at 298.15 K (cal/mol K): 27.46
Atomization energy at 0 K (kcal/mol): -1660.3957165991
Atomization energy at 298.15 K (kcal/mol): -1670.9309652001
Atomization enthalpy at 298.15 K (kcal/mol): -1680.414508717
Atomization free energy at 298.15 K (kcal/mol): -1546.5342085491