Molecule SMILES: CN1CC2=CC(=O)CC12
Rotational constants A, B, C (GHz): 4.40624, 1.13061, 0.9411
Dipole moment mu (Debye): 3.9929
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1232.4585
Zero-point vibrational energy (Hartree): 0.147915
Internal energy at 0 K (Hartree): -401.937172
Internal energy at 298.15 K (Hartree): -401.929319
Enthalpy at 298.15 K (Hartree): -401.928375
Free energy at 298.15 K (Hartree): -401.969509
Heat capacity at 298.15 K (cal/mol K): 30.293
Atomization energy at 0 K (kcal/mol): -1793.967282339
Atomization energy at 298.15 K (kcal/mol): -1805.0377961171
Atomization enthalpy at 298.15 K (kcal/mol): -1815.11370813
Atomization free energy at 298.15 K (kcal/mol): -1671.3815166621