Molecule SMILES: CC12CC3(CN3)C1O2
Rotational constants A, B, C (GHz): 5.04337, 1.52909, 1.41168
Dipole moment mu (Debye): 3.0196
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 931.7148
Zero-point vibrational energy (Hartree): 0.141604
Internal energy at 0 K (Hartree): -363.796919
Internal energy at 298.15 K (Hartree): -363.789581
Enthalpy at 298.15 K (Hartree): -363.788637
Free energy at 298.15 K (Hartree): -363.828189
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1609.8053135101
Atomization energy at 298.15 K (kcal/mol): -1620.3098141701
Atomization enthalpy at 298.15 K (kcal/mol): -1629.793357687
Atomization free energy at 298.15 K (kcal/mol): -1495.6771141351