Molecule SMILES: CN1C2CC(C)(CO)C12
Rotational constants A, B, C (GHz): 2.31195, 1.5008, 1.14763
Dipole moment mu (Debye): 1.1624
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1174.1571
Zero-point vibrational energy (Hartree): 0.193095
Internal energy at 0 K (Hartree): -404.290923
Internal energy at 298.15 K (Hartree): -404.281398
Enthalpy at 298.15 K (Hartree): -404.280453
Free energy at 298.15 K (Hartree): -404.324749
Heat capacity at 298.15 K (cal/mol K): 36.672
Atomization energy at 0 K (kcal/mol): -2015.2639787701
Atomization energy at 298.15 K (kcal/mol): -2028.8395084761
Atomization enthalpy at 298.15 K (kcal/mol): -2041.286777
Atomization free energy at 298.15 K (kcal/mol): -1866.87065045