Molecule SMILES: CCc1cn(cc1C)C
Rotational constants A, B, C (GHz): 2.65463, 1.16886, 0.87562
Dipole moment mu (Debye): 1.7836
Isotropic polarizability alpha (Bohr^3): 91.74
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1423.7039
Zero-point vibrational energy (Hartree): 0.193676
Internal energy at 0 K (Hartree): -367.261886
Internal energy at 298.15 K (Hartree): -367.251593
Enthalpy at 298.15 K (Hartree): -367.250649
Free energy at 298.15 K (Hartree): -367.297609
Heat capacity at 298.15 K (cal/mol K): 37.044
Atomization energy at 0 K (kcal/mol): -2133.7188527
Atomization energy at 298.15 K (kcal/mol): -2146.8130830031
Atomization enthalpy at 298.15 K (kcal/mol): -2159.260979036
Atomization free energy at 298.15 K (kcal/mol): -1986.7719326251