Molecule SMILES: NC1=CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.6529, 1.98957, 1.40362
Dipole moment mu (Debye): 5.9141
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 858.617
Zero-point vibrational energy (Hartree): 0.12074
Internal energy at 0 K (Hartree): -362.692043
Internal energy at 298.15 K (Hartree): -362.68528
Enthalpy at 298.15 K (Hartree): -362.684335
Free energy at 298.15 K (Hartree): -362.722621
Heat capacity at 298.15 K (cal/mol K): 26.825
Atomization energy at 0 K (kcal/mol): -1544.33729954
Atomization energy at 298.15 K (kcal/mol): -1553.425512387
Atomization enthalpy at 298.15 K (kcal/mol): -1561.722436385
Atomization free energy at 298.15 K (kcal/mol): -1443.145825709