Molecule SMILES: CC12CCC1(CC=O)N2
Rotational constants A, B, C (GHz): 3.09485, 1.06196, 0.9164
Dipole moment mu (Debye): 3.1658
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1333.5966
Zero-point vibrational energy (Hartree): 0.169193
Internal energy at 0 K (Hartree): -403.121535
Internal energy at 298.15 K (Hartree): -403.112208
Enthalpy at 298.15 K (Hartree): -403.111264
Free energy at 298.15 K (Hartree): -403.156579
Heat capacity at 298.15 K (cal/mol K): 34.2
Atomization energy at 0 K (kcal/mol): -1909.3141041921
Atomization energy at 298.15 K (kcal/mol): -1921.2367751921
Atomization enthalpy at 298.15 K (kcal/mol): -1932.498679215
Atomization free energy at 298.15 K (kcal/mol): -1775.0560436061