Molecule SMILES: CC12CC1C(=O)C21CN1
Rotational constants A, B, C (GHz): 2.14959, 1.87221, 1.26733
Dipole moment mu (Debye): 4.787
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1046.3494
Zero-point vibrational energy (Hartree): 0.147008
Internal energy at 0 K (Hartree): -401.91056
Internal energy at 298.15 K (Hartree): -401.902258
Enthalpy at 298.15 K (Hartree): -401.901314
Free energy at 298.15 K (Hartree): -401.943215
Heat capacity at 298.15 K (cal/mol K): 31.786
Atomization energy at 0 K (kcal/mol): -1777.268012831
Atomization energy at 298.15 K (kcal/mol): -1788.0567750681
Atomization enthalpy at 298.15 K (kcal/mol): -1798.132687081
Atomization free energy at 298.15 K (kcal/mol): -1654.8817950161