Molecule SMILES: CCCn1c(cnn1)C
Rotational constants A, B, C (GHz): 3.02871, 1.07517, 0.85305
Dipole moment mu (Debye): 4.9378
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1406.2848
Zero-point vibrational energy (Hartree): 0.171359
Internal energy at 0 K (Hartree): -399.345993
Internal energy at 298.15 K (Hartree): -399.336568
Enthalpy at 298.15 K (Hartree): -399.335624
Free energy at 298.15 K (Hartree): -399.381148
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1889.288409475
Atomization energy at 298.15 K (kcal/mol): -1901.148957084
Atomization enthalpy at 298.15 K (kcal/mol): -1912.410861107
Atomization free energy at 298.15 K (kcal/mol): -1754.739812222