Molecule SMILES: CC1(CN2CC12)C1CO1
Rotational constants A, B, C (GHz): 3.07579, 1.37857, 1.16938
Dipole moment mu (Debye): 3.1807
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1120.9813
Zero-point vibrational energy (Hartree): 0.170504
Internal energy at 0 K (Hartree): -403.073406
Internal energy at 298.15 K (Hartree): -403.065047
Enthalpy at 298.15 K (Hartree): -403.064103
Free energy at 298.15 K (Hartree): -403.106174
Heat capacity at 298.15 K (cal/mol K): 32.46
Atomization energy at 0 K (kcal/mol): -1879.112723531
Atomization energy at 298.15 K (kcal/mol): -1891.6428232431
Atomization enthalpy at 298.15 K (kcal/mol): -1902.904727266
Atomization free energy at 298.15 K (kcal/mol): -1743.426452461