Molecule SMILES: CC12CC(C1)C2N1CC1
Rotational constants A, B, C (GHz): 2.92561, 1.31219, 1.09488
Dipole moment mu (Debye): 0.9964
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0974
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1215.824
Zero-point vibrational energy (Hartree): 0.194703
Internal energy at 0 K (Hartree): -367.135973
Internal energy at 298.15 K (Hartree): -367.127575
Enthalpy at 298.15 K (Hartree): -367.12663
Free energy at 298.15 K (Hartree): -367.168943
Heat capacity at 298.15 K (cal/mol K): 33.303
Atomization energy at 0 K (kcal/mol): -2054.707311983
Atomization energy at 298.15 K (kcal/mol): -2068.9906718411
Atomization enthalpy at 298.15 K (kcal/mol): -2081.437940365
Atomization free energy at 298.15 K (kcal/mol): -1906.0328596311