Molecule SMILES: CCc1cn(nn1)C
Rotational constants A, B, C (GHz): 6.01291, 1.23634, 1.11526
Dipole moment mu (Debye): 4.1448
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1110.7899
Zero-point vibrational energy (Hartree): 0.142938
Internal energy at 0 K (Hartree): -360.054756
Internal energy at 298.15 K (Hartree): -360.046569
Enthalpy at 298.15 K (Hartree): -360.045625
Free energy at 298.15 K (Hartree): -360.088288
Heat capacity at 298.15 K (cal/mol K): 28.634
Atomization energy at 0 K (kcal/mol): -1610.725241704
Atomization energy at 298.15 K (kcal/mol): -1620.696359714
Atomization enthalpy at 298.15 K (kcal/mol): -1630.179903231
Atomization free energy at 298.15 K (kcal/mol): -1497.656277521