Molecule SMILES: CC1C2C(CO)CN12
Rotational constants A, B, C (GHz): 3.63378, 1.456, 1.29137
Dipole moment mu (Debye): 2.7684
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1019.4667
Zero-point vibrational energy (Hartree): 0.165715
Internal energy at 0 K (Hartree): -365.003599
Internal energy at 298.15 K (Hartree): -364.995354
Enthalpy at 298.15 K (Hartree): -364.99441
Free energy at 298.15 K (Hartree): -365.036333
Heat capacity at 298.15 K (cal/mol K): 30.777
Atomization energy at 0 K (kcal/mol): -1739.1562537161
Atomization energy at 298.15 K (kcal/mol): -1750.8687092011
Atomization enthalpy at 298.15 K (kcal/mol): -1761.538244728
Atomization free energy at 298.15 K (kcal/mol): -1612.5757657451