Molecule SMILES: C1CC(C1)c2n[nH]nn2
Rotational constants A, B, C (GHz): 5.03041, 1.00359, 0.96389
Dipole moment mu (Debye): 1.8368
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1246.6733
Zero-point vibrational energy (Hartree): 0.139162
Internal energy at 0 K (Hartree): -414.16811
Internal energy at 298.15 K (Hartree): -414.160698
Enthalpy at 298.15 K (Hartree): -414.159754
Free energy at 298.15 K (Hartree): -414.201107
Heat capacity at 298.15 K (cal/mol K): 27.38
Atomization energy at 0 K (kcal/mol): -1629.4036745981
Atomization energy at 298.15 K (kcal/mol): -1639.8611120831
Atomization enthalpy at 298.15 K (kcal/mol): -1649.3440280911
Atomization free energy at 298.15 K (kcal/mol): -1513.249248662