Molecule SMILES: CC(C)C1C2CC(=O)N12
Rotational constants A, B, C (GHz): 2.65762, 1.31572, 1.09974
Dipole moment mu (Debye): 3.8295
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1196.8647
Zero-point vibrational energy (Hartree): 0.169731
Internal energy at 0 K (Hartree): -403.138061
Internal energy at 298.15 K (Hartree): -403.129017
Enthalpy at 298.15 K (Hartree): -403.128073
Free energy at 298.15 K (Hartree): -403.172025
Heat capacity at 298.15 K (cal/mol K): 34.039
Atomization energy at 0 K (kcal/mol): -1919.6843179261
Atomization energy at 298.15 K (kcal/mol): -1931.7845739731
Atomization enthalpy at 298.15 K (kcal/mol): -1943.046477996
Atomization free energy at 298.15 K (kcal/mol): -1784.7485476201