Molecule SMILES: c1nnnn1CC2CC2
Rotational constants A, B, C (GHz): 4.86274, 0.96911, 0.89683
Dipole moment mu (Debye): 5.8784
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1300.5054
Zero-point vibrational energy (Hartree): 0.137801
Internal energy at 0 K (Hartree): -414.155533
Internal energy at 298.15 K (Hartree): -414.147759
Enthalpy at 298.15 K (Hartree): -414.146815
Free energy at 298.15 K (Hartree): -414.189339
Heat capacity at 298.15 K (cal/mol K): 28.15
Atomization energy at 0 K (kcal/mol): -1621.511493905
Atomization energy at 298.15 K (kcal/mol): -1631.7417731321
Atomization enthalpy at 298.15 K (kcal/mol): -1641.22468914
Atomization free energy at 298.15 K (kcal/mol): -1505.8647227501