Molecule SMILES: CC1C2CC1C(=O)CN2
Rotational constants A, B, C (GHz): 2.56067, 1.56069, 1.22979
Dipole moment mu (Debye): 2.8385
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1092.0455
Zero-point vibrational energy (Hartree): 0.17285
Internal energy at 0 K (Hartree): -403.153143
Internal energy at 298.15 K (Hartree): -403.145025
Enthalpy at 298.15 K (Hartree): -403.14408
Free energy at 298.15 K (Hartree): -403.185803
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1929.1484086641
Atomization energy at 298.15 K (kcal/mol): -1941.8297380451
Atomization enthalpy at 298.15 K (kcal/mol): -1953.091014559
Atomization free energy at 298.15 K (kcal/mol): -1793.3943666221