Molecule SMILES: CC1CC2(CC12)NC=O
Rotational constants A, B, C (GHz): 4.31175, 0.94818, 0.9156
Dipole moment mu (Debye): 3.6806
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1356.1503
Zero-point vibrational energy (Hartree): 0.170928
Internal energy at 0 K (Hartree): -403.148183
Internal energy at 298.15 K (Hartree): -403.139263
Enthalpy at 298.15 K (Hartree): -403.138319
Free energy at 298.15 K (Hartree): -403.182228
Heat capacity at 298.15 K (cal/mol K): 33.617
Atomization energy at 0 K (kcal/mol): -1926.0359640241
Atomization energy at 298.15 K (kcal/mol): -1938.2140311871
Atomization enthalpy at 298.15 K (kcal/mol): -1949.47593521
Atomization free energy at 298.15 K (kcal/mol): -1791.1510219471