Molecule SMILES: CC12CC3(C)N1C2C3=O
Rotational constants A, B, C (GHz): 2.93744, 1.56929, 1.23758
Dipole moment mu (Debye): 3.1003
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1058.746
Zero-point vibrational energy (Hartree): 0.14644
Internal energy at 0 K (Hartree): -401.927461
Internal energy at 298.15 K (Hartree): -401.919126
Enthalpy at 298.15 K (Hartree): -401.918182
Free energy at 298.15 K (Hartree): -401.959962
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1787.87354244
Atomization energy at 298.15 K (kcal/mol): -1798.6415968801
Atomization enthalpy at 298.15 K (kcal/mol): -1808.717508893
Atomization free energy at 298.15 K (kcal/mol): -1665.3906882391