Molecule SMILES: CCC12CC1C(=O)NC2
Rotational constants A, B, C (GHz): 3.89429, 1.08993, 0.97597
Dipole moment mu (Debye): 4.0469
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1269.0981
Zero-point vibrational energy (Hartree): 0.1723
Internal energy at 0 K (Hartree): -403.191906
Internal energy at 298.15 K (Hartree): -403.183274
Enthalpy at 298.15 K (Hartree): -403.18233
Free energy at 298.15 K (Hartree): -403.225201
Heat capacity at 298.15 K (cal/mol K): 32.995
Atomization energy at 0 K (kcal/mol): -1953.4725400311
Atomization energy at 298.15 K (kcal/mol): -1965.8313297861
Atomization enthalpy at 298.15 K (kcal/mol): -1977.093233809
Atomization free energy at 298.15 K (kcal/mol): -1818.1169662041