Molecule SMILES: C1CC1n2nnnn2
Rotational constants A, B, C (GHz): 6.52637, 1.54263, 1.38523
Dipole moment mu (Debye): 5.1546
Isotropic polarizability alpha (Bohr^3): 59.94
HOMO energy (Hartree): -0.3039
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 860.636
Zero-point vibrational energy (Hartree): 0.096762
Internal energy at 0 K (Hartree): -390.892123
Internal energy at 298.15 K (Hartree): -390.885831
Enthalpy at 298.15 K (Hartree): -390.884887
Free energy at 298.15 K (Hartree): -390.923536
Heat capacity at 298.15 K (cal/mol K): 22.462
Atomization energy at 0 K (kcal/mol): -1211.805847733
Atomization energy at 298.15 K (kcal/mol): -1219.410629304
Atomization enthalpy at 298.15 K (kcal/mol): -1226.522188801
Atomization free energy at 298.15 K (kcal/mol): -1123.5329016851