Molecule SMILES: CC1CN2C3CC3(O)C12
Rotational constants A, B, C (GHz): 2.6174, 1.7493, 1.24571
Dipole moment mu (Debye): 1.3995
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1055.2071
Zero-point vibrational energy (Hartree): 0.171018
Internal energy at 0 K (Hartree): -403.078394
Internal energy at 298.15 K (Hartree): -403.070124
Enthalpy at 298.15 K (Hartree): -403.06918
Free energy at 298.15 K (Hartree): -403.110836
Heat capacity at 298.15 K (cal/mol K): 32.786
Atomization energy at 0 K (kcal/mol): -1882.242738423
Atomization energy at 298.15 K (kcal/mol): -1894.8286864361
Atomization enthalpy at 298.15 K (kcal/mol): -1906.090590459
Atomization free energy at 298.15 K (kcal/mol): -1746.351899419