Molecule SMILES: CC1(CC1)c2n[nH]nn2
Rotational constants A, B, C (GHz): 3.64574, 1.32153, 1.05706
Dipole moment mu (Debye): 1.915
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1126.4313
Zero-point vibrational energy (Hartree): 0.137609
Internal energy at 0 K (Hartree): -414.17075
Internal energy at 298.15 K (Hartree): -414.162903
Enthalpy at 298.15 K (Hartree): -414.161959
Free energy at 298.15 K (Hartree): -414.203472
Heat capacity at 298.15 K (cal/mol K): 29.487
Atomization energy at 0 K (kcal/mol): -1631.060298358
Atomization energy at 298.15 K (kcal/mol): -1641.244769428
Atomization enthalpy at 298.15 K (kcal/mol): -1650.7276854361
Atomization free energy at 298.15 K (kcal/mol): -1514.733307447