Molecule SMILES: CCC12CC3(C)CC1N23
Rotational constants A, B, C (GHz): 3.25118, 1.28376, 1.09836
Dipole moment mu (Debye): 1.5152
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1223.8065
Zero-point vibrational energy (Hartree): 0.194202
Internal energy at 0 K (Hartree): -367.176538
Internal energy at 298.15 K (Hartree): -367.167741
Enthalpy at 298.15 K (Hartree): -367.166797
Free energy at 298.15 K (Hartree): -367.209647
Heat capacity at 298.15 K (cal/mol K): 34.498
Atomization energy at 0 K (kcal/mol): -2080.1622145681
Atomization energy at 298.15 K (kcal/mol): -2094.1951983351
Atomization enthalpy at 298.15 K (kcal/mol): -2106.643094368
Atomization free energy at 298.15 K (kcal/mol): -1931.5749859671