Molecule SMILES: C1CC(O1)C1=CN=CN1
Rotational constants A, B, C (GHz): 4.83944, 1.03637, 0.9518
Dipole moment mu (Debye): 4.4557
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1238.7525
Zero-point vibrational energy (Hartree): 0.1387
Internal energy at 0 K (Hartree): -418.020055
Internal energy at 298.15 K (Hartree): -418.012421
Enthalpy at 298.15 K (Hartree): -418.011477
Free energy at 298.15 K (Hartree): -418.05358
Heat capacity at 298.15 K (cal/mol K): 27.942
Atomization energy at 0 K (kcal/mol): -1697.3729394421
Atomization energy at 298.15 K (kcal/mol): -1707.691697438
Atomization enthalpy at 298.15 K (kcal/mol): -1717.174613446
Atomization free energy at 298.15 K (kcal/mol): -1581.910028424