Molecule SMILES: CC(C)C12CC=CC1N2
Rotational constants A, B, C (GHz): 2.92244, 1.24482, 1.19053
Dipole moment mu (Debye): 1.4467
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1198.0731
Zero-point vibrational energy (Hartree): 0.194884
Internal energy at 0 K (Hartree): -367.207724
Internal energy at 298.15 K (Hartree): -367.198865
Enthalpy at 298.15 K (Hartree): -367.197921
Free energy at 298.15 K (Hartree): -367.240909
Heat capacity at 298.15 K (cal/mol K): 34.905
Atomization energy at 0 K (kcal/mol): -2099.731710242
Atomization energy at 298.15 K (kcal/mol): -2113.7257884511
Atomization enthalpy at 298.15 K (kcal/mol): -2126.173684484
Atomization free energy at 298.15 K (kcal/mol): -1951.1921723251