Molecule SMILES: NC1=CC(=O)C2CCC12
Rotational constants A, B, C (GHz): 2.33857, 1.78428, 1.11962
Dipole moment mu (Debye): 5.8875
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1083.1356
Zero-point vibrational energy (Hartree): 0.149668
Internal energy at 0 K (Hartree): -401.986385
Internal energy at 298.15 K (Hartree): -401.978423
Enthalpy at 298.15 K (Hartree): -401.977478
Free energy at 298.15 K (Hartree): -402.01908
Heat capacity at 298.15 K (cal/mol K): 30.908
Atomization energy at 0 K (kcal/mol): -1824.848882756
Atomization energy at 298.15 K (kcal/mol): -1835.8509980531
Atomization enthalpy at 298.15 K (kcal/mol): -1845.926282557
Atomization free energy at 298.15 K (kcal/mol): -1702.487765301