Molecule SMILES: CC1(CC1)n2cncn2
Rotational constants A, B, C (GHz): 3.60968, 1.23821, 1.18517
Dipole moment mu (Debye): 3.2935
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1117.1541
Zero-point vibrational energy (Hartree): 0.14947
Internal energy at 0 K (Hartree): -398.143638
Internal energy at 298.15 K (Hartree): -398.135692
Enthalpy at 298.15 K (Hartree): -398.134748
Free energy at 298.15 K (Hartree): -398.176633
Heat capacity at 298.15 K (cal/mol K): 29.943
Atomization energy at 0 K (kcal/mol): -1762.651445694
Atomization energy at 298.15 K (kcal/mol): -1773.6629736261
Atomization enthalpy at 298.15 K (kcal/mol): -1783.738885639
Atomization free energy at 298.15 K (kcal/mol): -1640.118390773