Molecule SMILES: CC1CCC11CNC1=O
Rotational constants A, B, C (GHz): 2.44178, 1.34602, 1.2438
Dipole moment mu (Debye): 3.4556
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1148.0729
Zero-point vibrational energy (Hartree): 0.171279
Internal energy at 0 K (Hartree): -403.165624
Internal energy at 298.15 K (Hartree): -403.156704
Enthalpy at 298.15 K (Hartree): -403.15576
Free energy at 298.15 K (Hartree): -403.199493
Heat capacity at 298.15 K (cal/mol K): 33.287
Atomization energy at 0 K (kcal/mol): -1936.980348493
Atomization energy at 298.15 K (kcal/mol): -1949.1584156561
Atomization enthalpy at 298.15 K (kcal/mol): -1960.420319679
Atomization free energy at 298.15 K (kcal/mol): -1801.9849648321