Molecule SMILES: CC1C(O)C11C2CN1C2
Rotational constants A, B, C (GHz): 2.83999, 1.45852, 1.19218
Dipole moment mu (Debye): 1.6524
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1111.7062
Zero-point vibrational energy (Hartree): 0.170603
Internal energy at 0 K (Hartree): -403.039067
Internal energy at 298.15 K (Hartree): -403.030535
Enthalpy at 298.15 K (Hartree): -403.029591
Free energy at 298.15 K (Hartree): -403.071958
Heat capacity at 298.15 K (cal/mol K): 32.974
Atomization energy at 0 K (kcal/mol): -1857.5646919801
Atomization energy at 298.15 K (kcal/mol): -1869.986232635
Atomization enthalpy at 298.15 K (kcal/mol): -1881.248136658
Atomization free energy at 298.15 K (kcal/mol): -1721.955604517