Molecule SMILES: CC1CC2(O)C3CC2N13
Rotational constants A, B, C (GHz): 2.97346, 1.63754, 1.28125
Dipole moment mu (Debye): 1.9631
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1043.0999
Zero-point vibrational energy (Hartree): 0.171903
Internal energy at 0 K (Hartree): -403.094489
Internal energy at 298.15 K (Hartree): -403.08673
Enthalpy at 298.15 K (Hartree): -403.085786
Free energy at 298.15 K (Hartree): -403.12618
Heat capacity at 298.15 K (cal/mol K): 31.755
Atomization energy at 0 K (kcal/mol): -1892.3424957781
Atomization energy at 298.15 K (kcal/mol): -1905.24910089
Atomization enthalpy at 298.15 K (kcal/mol): -1916.511004913
Atomization free energy at 298.15 K (kcal/mol): -1755.980397515