Molecule SMILES: N#CC12CC(C1)C2
Rotational constants A, B, C (GHz): 6.19821, 2.0418, 2.04169
Dipole moment mu (Debye): 4.2071
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.3107
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 678.8012
Zero-point vibrational energy (Hartree): 0.115732
Internal energy at 0 K (Hartree): -287.407788
Internal energy at 298.15 K (Hartree): -287.40215
Enthalpy at 298.15 K (Hartree): -287.401205
Free energy at 298.15 K (Hartree): -287.437115
Heat capacity at 298.15 K (cal/mol K): 21.862
Atomization energy at 0 K (kcal/mol): -1406.488632456
Atomization energy at 298.15 K (kcal/mol): -1415.394240184
Atomization enthalpy at 298.15 K (kcal/mol): -1423.098795686
Atomization free energy at 298.15 K (kcal/mol): -1313.895286943