Molecule SMILES: CC12C3CC1C(C)(C)N23
Rotational constants A, B, C (GHz): 2.56673, 1.74018, 1.33104
Dipole moment mu (Debye): 1.5518
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1077.7564
Zero-point vibrational energy (Hartree): 0.193436
Internal energy at 0 K (Hartree): -367.164675
Internal energy at 298.15 K (Hartree): -367.155825
Enthalpy at 298.15 K (Hartree): -367.154881
Free energy at 298.15 K (Hartree): -367.197266
Heat capacity at 298.15 K (cal/mol K): 35.275
Atomization energy at 0 K (kcal/mol): -2072.718075301
Atomization energy at 298.15 K (kcal/mol): -2086.7178010911
Atomization enthalpy at 298.15 K (kcal/mol): -2099.165697124
Atomization free energy at 298.15 K (kcal/mol): -1923.8057970381