Molecule SMILES: CC12CC3N1CC3(O)C2
Rotational constants A, B, C (GHz): 3.11226, 1.49496, 1.48715
Dipole moment mu (Debye): 0.5981
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1007.1632
Zero-point vibrational energy (Hartree): 0.171985
Internal energy at 0 K (Hartree): -403.105023
Internal energy at 298.15 K (Hartree): -403.097408
Enthalpy at 298.15 K (Hartree): -403.096464
Free energy at 298.15 K (Hartree): -403.136348
Heat capacity at 298.15 K (cal/mol K): 31.852
Atomization energy at 0 K (kcal/mol): -1898.9526755841
Atomization energy at 298.15 K (kcal/mol): -1911.949641992
Atomization enthalpy at 298.15 K (kcal/mol): -1923.211546015
Atomization free energy at 298.15 K (kcal/mol): -1762.360909027