Molecule SMILES: CN1C2CC3(O)CC3C12
Rotational constants A, B, C (GHz): 3.18637, 1.38296, 1.28285
Dipole moment mu (Debye): 1.836
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1073.2824
Zero-point vibrational energy (Hartree): 0.171348
Internal energy at 0 K (Hartree): -403.094062
Internal energy at 298.15 K (Hartree): -403.085911
Enthalpy at 298.15 K (Hartree): -403.084966
Free energy at 298.15 K (Hartree): -403.126132
Heat capacity at 298.15 K (cal/mol K): 32.922
Atomization energy at 0 K (kcal/mol): -1892.074549435
Atomization energy at 298.15 K (kcal/mol): -1904.7351710191
Atomization enthalpy at 298.15 K (kcal/mol): -1915.996447533
Atomization free energy at 298.15 K (kcal/mol): -1755.950277083