Molecule SMILES: CCc1cnn(c1C)C
Rotational constants A, B, C (GHz): 2.91312, 1.20932, 0.92937
Dipole moment mu (Debye): 2.5187
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1339.8178
Zero-point vibrational energy (Hartree): 0.182502
Internal energy at 0 K (Hartree): -383.309539
Internal energy at 298.15 K (Hartree): -383.299476
Enthalpy at 298.15 K (Hartree): -383.298531
Free energy at 298.15 K (Hartree): -383.345604
Heat capacity at 298.15 K (cal/mol K): 35.484
Atomization energy at 0 K (kcal/mol): -2015.017367733
Atomization energy at 298.15 K (kcal/mol): -2027.3667448531
Atomization enthalpy at 298.15 K (kcal/mol): -2039.221017372
Atomization free energy at 298.15 K (kcal/mol): -1874.662429703