Molecule SMILES: CC(=O)N1C2CC=CC12
Rotational constants A, B, C (GHz): 2.75543, 1.55653, 1.40613
Dipole moment mu (Debye): 3.064
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1011.2713
Zero-point vibrational energy (Hartree): 0.147711
Internal energy at 0 K (Hartree): -401.963906
Internal energy at 298.15 K (Hartree): -401.95574
Enthalpy at 298.15 K (Hartree): -401.954795
Free energy at 298.15 K (Hartree): -401.997065
Heat capacity at 298.15 K (cal/mol K): 30.617
Atomization energy at 0 K (kcal/mol): -1810.743107945
Atomization energy at 298.15 K (kcal/mol): -1821.617211406
Atomization enthalpy at 298.15 K (kcal/mol): -1831.69249591
Atomization free energy at 298.15 K (kcal/mol): -1688.6731546661