Molecule SMILES: CC12CC1C1(C)CN1C2
Rotational constants A, B, C (GHz): 2.8875, 1.4069, 1.3022
Dipole moment mu (Debye): 1.4166
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1128.331
Zero-point vibrational energy (Hartree): 0.194723
Internal energy at 0 K (Hartree): -367.188468
Internal energy at 298.15 K (Hartree): -367.17997
Enthalpy at 298.15 K (Hartree): -367.179026
Free energy at 298.15 K (Hartree): -367.22077
Heat capacity at 298.15 K (cal/mol K): 34.487
Atomization energy at 0 K (kcal/mol): -2087.6483969381
Atomization energy at 298.15 K (kcal/mol): -2101.8690058961
Atomization enthalpy at 298.15 K (kcal/mol): -2114.316901929
Atomization free energy at 298.15 K (kcal/mol): -1938.5547685741