Molecule SMILES: CC1C(C)C(=O)C2CN12
Rotational constants A, B, C (GHz): 2.31971, 1.73058, 1.20708
Dipole moment mu (Debye): 2.4184
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1089.1351
Zero-point vibrational energy (Hartree): 0.171131
Internal energy at 0 K (Hartree): -403.15373
Internal energy at 298.15 K (Hartree): -403.145127
Enthalpy at 298.15 K (Hartree): -403.144183
Free energy at 298.15 K (Hartree): -403.186657
Heat capacity at 298.15 K (cal/mol K): 33.226
Atomization energy at 0 K (kcal/mol): -1929.5167564471
Atomization energy at 298.15 K (kcal/mol): -1941.8937439631
Atomization enthalpy at 298.15 K (kcal/mol): -1953.155647986
Atomization free energy at 298.15 K (kcal/mol): -1793.9302593081