Molecule SMILES: NC(=O)C1=CC2CC2C1
Rotational constants A, B, C (GHz): 3.94057, 1.12653, 0.94636
Dipole moment mu (Debye): 3.7142
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1237.3132
Zero-point vibrational energy (Hartree): 0.14913
Internal energy at 0 K (Hartree): -401.986392
Internal energy at 298.15 K (Hartree): -401.978262
Enthalpy at 298.15 K (Hartree): -401.977318
Free energy at 298.15 K (Hartree): -402.019244
Heat capacity at 298.15 K (cal/mol K): 31.462
Atomization energy at 0 K (kcal/mol): -1824.853275319
Atomization energy at 298.15 K (kcal/mol): -1835.749969104
Atomization enthalpy at 298.15 K (kcal/mol): -1845.825881117
Atomization free energy at 298.15 K (kcal/mol): -1702.590676777