Molecule SMILES: NC1=CC(=O)CC2CC12
Rotational constants A, B, C (GHz): 2.39181, 1.64679, 1.08117
Dipole moment mu (Debye): 5.5846
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1114.9327
Zero-point vibrational energy (Hartree): 0.149834
Internal energy at 0 K (Hartree): -401.985231
Internal energy at 298.15 K (Hartree): -401.977398
Enthalpy at 298.15 K (Hartree): -401.976453
Free energy at 298.15 K (Hartree): -402.017424
Heat capacity at 298.15 K (cal/mol K): 31.276
Atomization energy at 0 K (kcal/mol): -1824.12473737
Atomization energy at 298.15 K (kcal/mol): -1835.207801328
Atomization enthalpy at 298.15 K (kcal/mol): -1845.283085832
Atomization free energy at 298.15 K (kcal/mol): -1701.448610397