Molecule SMILES: CC1C(O)C11CC2NC12
Rotational constants A, B, C (GHz): 2.95845, 1.27929, 1.14043
Dipole moment mu (Debye): 1.5078
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1164.6146
Zero-point vibrational energy (Hartree): 0.170531
Internal energy at 0 K (Hartree): -403.07785
Internal energy at 298.15 K (Hartree): -403.069121
Enthalpy at 298.15 K (Hartree): -403.068176
Free energy at 298.15 K (Hartree): -403.110926
Heat capacity at 298.15 K (cal/mol K): 33.795
Atomization energy at 0 K (kcal/mol): -1881.9013735271
Atomization energy at 298.15 K (kcal/mol): -1894.199294909
Atomization enthalpy at 298.15 K (kcal/mol): -1905.460571423
Atomization free energy at 298.15 K (kcal/mol): -1746.408375229