Molecule SMILES: CC12CCCC(O)C1N2
Rotational constants A, B, C (GHz): 2.46911, 1.48963, 1.07635
Dipole moment mu (Debye): 3.0887
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1196.558
Zero-point vibrational energy (Hartree): 0.195852
Internal energy at 0 K (Hartree): -404.344048
Internal energy at 298.15 K (Hartree): -404.335271
Enthalpy at 298.15 K (Hartree): -404.334327
Free energy at 298.15 K (Hartree): -404.376907
Heat capacity at 298.15 K (cal/mol K): 34.929
Atomization energy at 0 K (kcal/mol): -2048.6003943951
Atomization energy at 298.15 K (kcal/mol): -2062.6453008331
Atomization enthalpy at 298.15 K (kcal/mol): -2075.093196866
Atomization free energy at 298.15 K (kcal/mol): -1899.6002648721