Molecule SMILES: CCC1C2CCC(=O)N12
Rotational constants A, B, C (GHz): 2.37018, 1.58006, 1.21127
Dipole moment mu (Debye): 3.7306
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1119.4709
Zero-point vibrational energy (Hartree): 0.171867
Internal energy at 0 K (Hartree): -403.166321
Internal energy at 298.15 K (Hartree): -403.157822
Enthalpy at 298.15 K (Hartree): -403.156878
Free energy at 298.15 K (Hartree): -403.199682
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1937.4177222661
Atomization energy at 298.15 K (kcal/mol): -1949.8599707181
Atomization enthalpy at 298.15 K (kcal/mol): -1961.121874741
Atomization free energy at 298.15 K (kcal/mol): -1802.1035640331