Molecule SMILES: CC12CC3C(N13)C2=O
Rotational constants A, B, C (GHz): 3.0344, 2.67801, 1.8506
Dipole moment mu (Debye): 2.8063
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 749.1698
Zero-point vibrational energy (Hartree): 0.119039
Internal energy at 0 K (Hartree): -362.629092
Internal energy at 298.15 K (Hartree): -362.62241
Enthalpy at 298.15 K (Hartree): -362.621466
Free energy at 298.15 K (Hartree): -362.659709
Heat capacity at 298.15 K (cal/mol K): 25.601
Atomization energy at 0 K (kcal/mol): -1504.8349804811
Atomization energy at 298.15 K (kcal/mol): -1513.9740215571
Atomization enthalpy at 298.15 K (kcal/mol): -1522.271573064
Atomization free energy at 298.15 K (kcal/mol): -1403.6679795011