Molecule SMILES: CN1C2CC(O)CC12C
Rotational constants A, B, C (GHz): 2.40023, 1.44261, 1.26824
Dipole moment mu (Debye): 2.0425
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1145.1258
Zero-point vibrational energy (Hartree): 0.194093
Internal energy at 0 K (Hartree): -404.332161
Internal energy at 298.15 K (Hartree): -404.322884
Enthalpy at 298.15 K (Hartree): -404.32194
Free energy at 298.15 K (Hartree): -404.365564
Heat capacity at 298.15 K (cal/mol K): 36.045
Atomization energy at 0 K (kcal/mol): -2041.141194912
Atomization energy at 298.15 K (kcal/mol): -2054.87234685
Atomization enthalpy at 298.15 K (kcal/mol): -2067.320242883
Atomization free energy at 298.15 K (kcal/mol): -1892.482430285