Molecule SMILES: Cc1nnn(n1)C2CC2
Rotational constants A, B, C (GHz): 5.68483, 1.00624, 0.92259
Dipole moment mu (Debye): 2.509
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1293.1409
Zero-point vibrational energy (Hartree): 0.136768
Internal energy at 0 K (Hartree): -414.170022
Internal energy at 298.15 K (Hartree): -414.161722
Enthalpy at 298.15 K (Hartree): -414.160778
Free energy at 298.15 K (Hartree): -414.205367
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1630.603471806
Atomization energy at 298.15 K (kcal/mol): -1640.503681299
Atomization enthalpy at 298.15 K (kcal/mol): -1649.986597307
Atomization free energy at 298.15 K (kcal/mol): -1515.922437002