Molecule SMILES: CC1(C)N2C3CC2C13O
Rotational constants A, B, C (GHz): 2.56794, 1.62198, 1.47528
Dipole moment mu (Debye): 1.7263
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1026.0683
Zero-point vibrational energy (Hartree): 0.16938
Internal energy at 0 K (Hartree): -403.061096
Internal energy at 298.15 K (Hartree): -403.052449
Enthalpy at 298.15 K (Hartree): -403.051504
Free energy at 298.15 K (Hartree): -403.093539
Heat capacity at 298.15 K (cal/mol K): 34.172
Atomization energy at 0 K (kcal/mol): -1871.3880877411
Atomization energy at 298.15 K (kcal/mol): -1883.7374648611
Atomization enthalpy at 298.15 K (kcal/mol): -1894.998741375
Atomization free energy at 298.15 K (kcal/mol): -1735.4978762461