Molecule SMILES: CCc1nc([nH]n1)C
Rotational constants A, B, C (GHz): 4.88828, 1.35285, 1.13518
Dipole moment mu (Debye): 2.6814
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1086.5386
Zero-point vibrational energy (Hartree): 0.1433
Internal energy at 0 K (Hartree): -360.092238
Internal energy at 298.15 K (Hartree): -360.083877
Enthalpy at 298.15 K (Hartree): -360.082933
Free energy at 298.15 K (Hartree): -360.126995
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1634.245534042
Atomization energy at 298.15 K (kcal/mol): -1644.107465486
Atomization enthalpy at 298.15 K (kcal/mol): -1653.591009003
Atomization free energy at 298.15 K (kcal/mol): -1521.9452683841