Molecule SMILES: CC1CN2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.41477, 1.92217, 1.42363
Dipole moment mu (Debye): 2.1708
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 990.8872
Zero-point vibrational energy (Hartree): 0.171821
Internal energy at 0 K (Hartree): -403.112844
Internal energy at 298.15 K (Hartree): -403.104954
Enthalpy at 298.15 K (Hartree): -403.10401
Free energy at 298.15 K (Hartree): -403.144582
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1903.860423473
Atomization energy at 298.15 K (kcal/mol): -1916.6848249061
Atomization enthalpy at 298.15 K (kcal/mol): -1927.946728929
Atomization free energy at 298.15 K (kcal/mol): -1767.5278181331