Molecule SMILES: C1CC(C1)n2nnnn2
Rotational constants A, B, C (GHz): 5.16694, 1.04692, 1.01008
Dipole moment mu (Debye): 5.2289
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.3136
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1187.6614
Zero-point vibrational energy (Hartree): 0.126234
Internal energy at 0 K (Hartree): -430.187787
Internal energy at 298.15 K (Hartree): -430.18055
Enthalpy at 298.15 K (Hartree): -430.179605
Free energy at 298.15 K (Hartree): -430.220652
Heat capacity at 298.15 K (cal/mol K): 26.284
Atomization energy at 0 K (kcal/mol): -1493.146997847
Atomization energy at 298.15 K (kcal/mol): -1502.825069154
Atomization enthalpy at 298.15 K (kcal/mol): -1511.714361648
Atomization free energy at 298.15 K (kcal/mol): -1383.28711469