Molecule SMILES: CC12C3CCN1CC23O
Rotational constants A, B, C (GHz): 2.39578, 1.73691, 1.49815
Dipole moment mu (Debye): 2.0854
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1008.7664
Zero-point vibrational energy (Hartree): 0.17188
Internal energy at 0 K (Hartree): -403.112956
Internal energy at 298.15 K (Hartree): -403.104849
Enthalpy at 298.15 K (Hartree): -403.103905
Free energy at 298.15 K (Hartree): -403.144964
Heat capacity at 298.15 K (cal/mol K): 32.431
Atomization energy at 0 K (kcal/mol): -1903.930704481
Atomization energy at 298.15 K (kcal/mol): -1916.6189364611
Atomization enthalpy at 298.15 K (kcal/mol): -1927.880840484
Atomization free energy at 298.15 K (kcal/mol): -1767.7675265711