Molecule SMILES: C1CC(C1)c2nnon2
Rotational constants A, B, C (GHz): 5.01481, 1.01392, 0.93028
Dipole moment mu (Debye): 3.0933
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.3034
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1243.8615
Zero-point vibrational energy (Hartree): 0.125045
Internal energy at 0 K (Hartree): -434.00479
Internal energy at 298.15 K (Hartree): -433.997347
Enthalpy at 298.15 K (Hartree): -433.996403
Free energy at 298.15 K (Hartree): -434.038301
Heat capacity at 298.15 K (cal/mol K): 27.091
Atomization energy at 0 K (kcal/mol): -1539.1898432131
Atomization energy at 298.15 K (kcal/mol): -1548.739275175
Atomization enthalpy at 298.15 K (kcal/mol): -1557.629195178
Atomization free energy at 298.15 K (kcal/mol): -1430.0955210361