Molecule SMILES: CCC12CC(C1)C(=O)N2
Rotational constants A, B, C (GHz): 3.19685, 1.26985, 1.11123
Dipole moment mu (Debye): 3.9523
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1172.6259
Zero-point vibrational energy (Hartree): 0.17225
Internal energy at 0 K (Hartree): -403.17045
Internal energy at 298.15 K (Hartree): -403.162254
Enthalpy at 298.15 K (Hartree): -403.161309
Free energy at 298.15 K (Hartree): -403.20309
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1940.0087069271
Atomization energy at 298.15 K (kcal/mol): -1952.6410906061
Atomization enthalpy at 298.15 K (kcal/mol): -1963.90236712
Atomization free energy at 298.15 K (kcal/mol): -1804.2421147051