Molecule SMILES: CC1=CCc2n1cnc2
Rotational constants A, B, C (GHz): 3.07495, 1.73599, 1.12501
Dipole moment mu (Debye): 3.9833
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1049.3005
Zero-point vibrational energy (Hartree): 0.138836
Internal energy at 0 K (Hartree): -380.925159
Internal energy at 298.15 K (Hartree): -380.917947
Enthalpy at 298.15 K (Hartree): -380.917003
Free energy at 298.15 K (Hartree): -380.956645
Heat capacity at 298.15 K (cal/mol K): 28.188
Atomization energy at 0 K (kcal/mol): -1774.5006981411
Atomization energy at 298.15 K (kcal/mol): -1785.0848924441
Atomization enthalpy at 298.15 K (kcal/mol): -1794.567808452
Atomization free energy at 298.15 K (kcal/mol): -1658.0143199441